ATTO 425 - CAS 652966-03-5
Catalog: |
BB074366 |
Product Name: |
ATTO 425 |
CAS: |
652966-03-5 |
Synonyms: |
4-(3-(Ethoxycarbonyl)-6,8,8-trimethyl-2-oxo-7,8-dihydro-2H-pyrano[3,2-g]quinolin-9(6H)-yl)butanoic acid; 4-[3-(ethoxycarbonyl)-6,8,8-trimethyl-2-oxo-7,8-dihydro-2H-pyrano[3,2-g]quinolin-9(6H)-yl]butanoic acid; ATTO 425 free acid |
IUPAC Name: | 4-(3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)butanoic acid |
Molecular Weight: | 401.45 |
Molecular Formula: | C22H27NO6 |
Canonical SMILES: | CCOC(=O)C1=CC2=CC3=C(C=C2OC1=O)N(C(CC3C)(C)C)CCCC(=O)O |
InChI: | InChI=1S/C22H27NO6/c1-5-28-20(26)16-10-14-9-15-13(2)12-22(3,4)23(8-6-7-19(24)25)17(15)11-18(14)29-21(16)27/h9-11,13H,5-8,12H2,1-4H3,(H,24,25) |
InChI Key: | WNDDWSAHNYBXKY-UHFFFAOYSA-N |
Complexity: | 699 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 401.18383758 |
Formal Charge: | 0 |
Heavy Atom Count: | 29 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 401.18383758 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 93.1Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.7 |
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