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

• ChemBase ID: 204638
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NCCC(=O)O)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCCC(=O)O
• InChI: InChI=1S/C25H23NO6/c1-14-17(8-9-22(27)26-11-10-23(28)29)25(30)32-20-13-21-19(12-18(14)20)24(15(2)31-21)16-6-4-3-5-7-16/h3-7,12-13H,8-11H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: QDZCSMZBANYXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260548
• PubChem CID: 1769245

CALCULATED PROPERTIES

• Acid pKa: 3.7972918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4800075
• LogD (pH = 7.4): -0.078794084
• Log P: 3.18484
• Molar Refractivity: 117.685 cm^3
• Polarizability: 47.39329 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