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

• ChemBase ID: 206443
• Molecular Formular: C30H25NO6
• Molecular Mass: 495.5226
• Monoisotopic Mass: 495.16818753
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)c1ccccc1)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C30H25NO6/c1-17-21(13-14-26(32)31-28(29(33)34)20-11-7-4-8-12-20)30(35)37-24-16-25-23(15-22(17)24)27(18(2)36-25)19-9-5-3-6-10-19/h3-12,15-16,28H,13-14H2,1-2H3,(H,31,32)(H,33,34)
• InChIKey: SDLLQDBVRVEZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262353
• PubChem CID: 3771606

CALCULATED PROPERTIES

• Acid pKa: 3.3961456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.792983
• LogD (pH = 7.4): 1.4803648
• Log P: 4.8842564
• Molar Refractivity: 137.3435 cm^3
• Polarizability: 55.151104 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