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

• ChemBase ID: 201831
• Molecular Formular: C23H19NO6
• Molecular Mass: 405.40006
• Monoisotopic Mass: 405.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCC(=O)O
• InChI: InChI=1S/C23H19NO6/c1-13-15(7-8-21(25)24-11-22(26)27)23(28)30-20-10-19-17(9-16(13)20)18(12-29-19)14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,24,25)(H,26,27)
• InChIKey: FIWUTFDTAXZISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257741
• PubChem CID: 1762298

CALCULATED PROPERTIES

• Acid pKa: 3.3021111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.56739557
• LogD (pH = 7.4): -0.67739105
• Log P: 2.7482657
• Molar Refractivity: 107.8359 cm^3
• Polarizability: 43.78893 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