4-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}butanoic acid

• ChemBase ID: 210773
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)NCCCC(=O)O
• InChI: InChI=1S/C25H23NO6/c1-14-5-7-16(8-6-14)20-13-31-21-12-22-17(10-19(20)21)15(2)18(25(30)32-22)11-23(27)26-9-3-4-24(28)29/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: BTBXQUWRIQKCLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}butanoic acid
• IUPAC Traditional name: 4-{2-[5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetamido}butanoic acid

Database IDs

• PubChem SID: 164266683
• PubChem CID: 1794072

CALCULATED PROPERTIES

• Acid pKa: 3.8144512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6545513
• LogD (pH = 7.4): 0.08710515
• Log P: 3.3427925
• Molar Refractivity: 117.7305 cm^3
• Polarizability: 47.393986 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