2-phenyl-2-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid

• ChemBase ID: 206313
• Molecular Formular: C31H27NO6
• Molecular Mass: 509.54918
• Monoisotopic Mass: 509.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)c1ccccc1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C31H27NO6/c1-17-22(14-15-25(33)32-27(30(34)35)21-12-8-5-9-13-21)31(36)38-28-18(2)29-24(16-23(17)28)26(19(3)37-29)20-10-6-4-7-11-20/h4-13,16,27H,14-15H2,1-3H3,(H,32,33)(H,34,35)
• InChIKey: GXFVYNMRCRBGST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid
• IUPAC Traditional name: phenyl(3-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)acetic acid

Database IDs

• PubChem SID: 164262223
• PubChem CID: 3778144

CALCULATED PROPERTIES

• Acid pKa: 3.4109607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.320575
• LogD (pH = 7.4): 1.9975541
• Log P: 5.397678
• Molar Refractivity: 142.3847 cm^3
• Polarizability: 56.917118 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds