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

• ChemBase ID: 201454
• Molecular Formular: C23H19NO6
• Molecular Mass: 405.40006
• Monoisotopic Mass: 405.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C23H19NO6/c1-12-11-29-18-10-19-16(8-15(12)18)13(2)17(23(28)30-19)9-20(25)24-21(22(26)27)14-6-4-3-5-7-14/h3-8,10-11,21H,9H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: AJUBPVJLWLQJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257364
• PubChem CID: 3528169

CALCULATED PROPERTIES

• Acid pKa: 3.3708026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9908542
• LogD (pH = 7.4): -0.30379224
• Log P: 3.1063225
• Molar Refractivity: 107.4978 cm^3
• Polarizability: 42.36341 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds