4-(4-Nitrophenyl)-3-buten-2-one - CAS 3490-37-7

Catalog:	BB022352
Product Name:	4-(4-Nitrophenyl)-3-buten-2-one
CAS:	3490-37-7
Synonyms:	(E)-4-(4-nitrophenyl)-3-buten-2-one; (E)-4-(4-nitrophenyl)but-3-en-2-one

Technical Data

Patents

Literatures

Computed Properties

IUPAC Name:	(E)-4-(4-nitrophenyl)but-3-en-2-one
Description:	4-(p-Nitrophenyl)-3-butene-2-one was studied for its therapeutic potential as an antimutagenic, anti-tumor and anticandidial.
Molecular Weight:	191.18
Molecular Formula:	C10H9NO3
Canonical SMILES:	CC(=O)C=CC1=CC=C(C=C1)[N+](=O)[O-]
InChI:	InChI=1S/C10H9NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-7H,1H3/b3-2+
InChI Key:	KMCRQJMZUHNLKJ-NSCUHMNNSA-N
Boiling Point:	322.1 °C at 760 mmHg
Density:	1.226 g/cm³
LogP:	2.72020

Publication Number	Title	Priority Date
TW-202045489-A	Protein secretion inhibitors	20190228
CN-109652463-A	A method of using Perakine reductase synthesis of chiral alcohol	20181212
CN-109652463-B	Method for synthesizing chiral alcohol by using Perakine reductase	20181212
WO-2019190756-A1	Regioselectively substituted cellulose esters	20180328
EP-3225627-A1	Tripeptide compound, preparation method therefor, and application thereof	20141127

PMID	Publication Date	Title	Journal
12161116	20020902	Quantum chemical- and 3-D-QSAR (CoMFA) studies of benzalacetones and 1,1,1-trifluoro-4-phenyl-3-buten-2-ones	Bioorganic & medicinal chemistry letters

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Related Functional Groups

Carbonyl Compounds

[1427004-19-0]
DBCO-PEG4-NHS ester
[17746-05-3]
Undecanoyl chloride
[55441-25-3]
1-(2-Cyanophenyl)urea
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[1018125-51-3]
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid

Complexity:	247
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	191.058243149
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	191.058243149
Rotatable Bond Count:	2
Topological Polar Surface Area:	62.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7