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

• ChemBase ID: 204132
• Molecular Formular: C26H24N2O7
• Molecular Mass: 476.47796
• Monoisotopic Mass: 476.15835112
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NCC(=O)NCC(=O)O)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C26H24N2O7/c1-14-17(8-9-22(29)27-12-23(30)28-13-24(31)32)26(33)35-20-11-21-19(10-18(14)20)25(15(2)34-21)16-6-4-3-5-7-16/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)
• InChIKey: VAKKFFVNVCSLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260042
• PubChem CID: 1767881

CALCULATED PROPERTIES

• Acid pKa: 3.707104
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.05059495
• LogD (pH = 7.4): -1.4600576
• Log P: 1.8425438
• Molar Refractivity: 125.7891 cm^3
• Polarizability: 50.450844 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds