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

• ChemBase ID: 201507
• Molecular Formular: C23H19NO6
• Molecular Mass: 405.40006
• Monoisotopic Mass: 405.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C23H19NO6/c1-13-15-9-17-18(14-5-3-2-4-6-14)12-29-19(17)11-20(15)30-23(28)16(13)10-21(25)24-8-7-22(26)27/h2-6,9,11-12H,7-8,10H2,1H3,(H,24,25)(H,26,27)
• InChIKey: QNRVUGSWKLINIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257417
• PubChem CID: 1760184

CALCULATED PROPERTIES

• Acid pKa: 3.7090344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.75063
• LogD (pH = 7.4): -0.7611018
• Log P: 2.54071
• Molar Refractivity: 107.9343 cm^3
• Polarizability: 43.788876 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