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

• ChemBase ID: 200681
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C25H23NO6/c1-3-20(24(28)29)26-23(27)10-9-16-14(2)17-11-18-19(15-7-5-4-6-8-15)13-31-21(18)12-22(17)32-25(16)30/h4-8,11-13,20H,3,9-10H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: HBFBIDWOAUFXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256591
• PubChem CID: 3392862

CALCULATED PROPERTIES

• Acid pKa: 3.436343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7867277
• LogD (pH = 7.4): 0.4461019
• Log P: 3.8395524
• Molar Refractivity: 116.8538 cm^3
• Polarizability: 47.472942 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