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

• ChemBase ID: 204508
• Molecular Formular: C29H23NO6
• Molecular Mass: 481.49602
• Monoisotopic Mass: 481.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C29H23NO6/c1-16-20-13-22-24(35-17(2)26(22)18-9-5-3-6-10-18)15-23(20)36-29(34)21(16)14-25(31)30-27(28(32)33)19-11-7-4-8-12-19/h3-13,15,27H,14H2,1-2H3,(H,30,31)(H,32,33)
• InChIKey: FDPKNDPIJLVNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260418
• PubChem CID: 3741243

CALCULATED PROPERTIES

• Acid pKa: 3.3697875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3232508
• LogD (pH = 7.4): 1.0293293
• Log P: 4.4396877
• Molar Refractivity: 132.7425 cm^3
• Polarizability: 53.30729 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