3-{2-[3-(4-chlorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}propanoic acid

• ChemBase ID: 206287
• Molecular Formular: C23H18ClNO6
• Molecular Mass: 439.84512
• Monoisotopic Mass: 439.08226498
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Cl)c2)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Cl)NCCC(=O)O
• InChI: InChI=1S/C23H18ClNO6/c1-12-15-8-17-18(13-2-4-14(24)5-3-13)11-30-19(17)10-20(15)31-23(29)16(12)9-21(26)25-7-6-22(27)28/h2-5,8,10-11H,6-7,9H2,1H3,(H,25,26)(H,27,28)
• InChIKey: YGEZCIJOWQKBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(4-chlorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}propanoic acid

Database IDs

• PubChem SID: 164262197
• PubChem CID: 1807342

CALCULATED PROPERTIES

• Acid pKa: 3.7090342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3546746
• LogD (pH = 7.4): -0.15705714
• Log P: 3.1447546
• Molar Refractivity: 112.7391 cm^3
• Polarizability: 45.662716 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds