2-[2-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]acetic acid

• ChemBase ID: 204475
• Molecular Formular: C27H26N2O7
• Molecular Mass: 490.50454
• Monoisotopic Mass: 490.17400118
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(=O)NCC(=O)O)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C27H26N2O7/c1-14-18(9-10-21(30)28-12-22(31)29-13-23(32)33)27(34)36-25-15(2)26-20(11-19(14)25)24(16(3)35-26)17-7-5-4-6-8-17/h4-8,11H,9-10,12-13H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)
• InChIKey: GUFAWFXLUCKIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(3-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)acetamido]acetic acid

Database IDs

• PubChem SID: 164260385
• PubChem CID: 1768831

CALCULATED PROPERTIES

• Acid pKa: 3.707104
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.56401634
• LogD (pH = 7.4): -0.9466359
• Log P: 2.3559654
• Molar Refractivity: 130.8303 cm^3
• Polarizability: 52.214214 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