4,4'-((2,5-dimethoxy-1,4-phenylene)bis(ethyne-2,1-diyl))dibenzoic Acid - CAS 1190438-53-9

Catalog:	BB067305
Product Name:	4,4'-((2,5-dimethoxy-1,4-phenylene)bis(ethyne-2,1-diyl))dibenzoic Acid
CAS:	1190438-53-9
Synonyms:	4,4'-[(2,5-Dimethoxy-1,4-phenylene)di-2,1-ethynediyl]bis[benzoic Acid]

Technical Data

IUPAC Name:	4-[2-[4-[2-(4-carboxyphenyl)ethynyl]-2,5-dimethoxyphenyl]ethynyl]benzoic acid
Description:	4,4'-((2,5-dimethoxy-1,4-phenylene)bis(ethyne-2,1-diyl))dibenzoic Acid is a key intermediate used in the synthesis of novel phenyleneethynylene derivatives and its application in fluorescence DNA sensors.
Molecular Weight:	426.42
Molecular Formula:	C26H18O6
Canonical SMILES:	COC1=CC(=C(C=C1C#CC2=CC=C(C=C2)C(=O)O)OC)C#CC3=CC=C(C=C3)C(=O)O
InChI:	InChI=1S/C26H18O6/c1-31-23-15-22(14-8-18-5-11-20(12-6-18)26(29)30)24(32-2)16-21(23)13-7-17-3-9-19(10-4-17)25(27)28/h3-6,9-12,15-16H,1-2H3,(H,27,28)(H,29,30)
InChI Key:	YEEAQHTUSRMZSF-UHFFFAOYSA-N
References:	Chu, C. et al. Anal. Methods, 4, 4339 (2012).

Complexity:	723
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	426.11033829
Formal Charge:	0
Heavy Atom Count:	32
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	426.11033829
Rotatable Bond Count:	8
Topological Polar Surface Area:	93.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5