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

• ChemBase ID: 201623
• Molecular Formular: C29H23NO6
• Molecular Mass: 481.49602
• Monoisotopic Mass: 481.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C29H23NO6/c1-17-20(12-13-26(31)30-27(28(32)33)19-10-6-3-7-11-19)29(34)36-25-15-24-22(14-21(17)25)23(16-35-24)18-8-4-2-5-9-18/h2-11,14-16,27H,12-13H2,1H3,(H,30,31)(H,32,33)
• InChIKey: MCJKXFLKXWDTHJ-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)-2-phenylacetic acid
• IUPAC Traditional name: (3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)(phenyl)acetic acid

Database IDs

• PubChem SID: 164257533
• PubChem CID: 3733866

CALCULATED PROPERTIES

• Acid pKa: 3.3957582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5930517
• LogD (pH = 7.4): 1.2807063
• Log P: 4.6846952
• Molar Refractivity: 132.1938 cm^3
• Polarizability: 53.38769 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