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

• ChemBase ID: 199246
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C24H21NO6/c1-14-16(7-8-22(26)25-10-9-23(27)28)24(29)31-21-12-20-18(11-17(14)21)19(13-30-20)15-5-3-2-4-6-15/h2-6,11-13H,7-10H2,1H3,(H,25,26)(H,27,28)
• InChIKey: AWXVKFULPAVVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255156
• PubChem CID: 1754758

CALCULATED PROPERTIES

• Acid pKa: 3.7973115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2804655
• LogD (pH = 7.4): -0.2783463
• Log P: 2.9852786
• Molar Refractivity: 112.5353 cm^3
• Polarizability: 45.630753 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds