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

• ChemBase ID: 209702
• Molecular Formular: C23H19NO6
• Molecular Mass: 405.40006
• Monoisotopic Mass: 405.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)NCC(=O)O
• InChI: InChI=1S/C23H19NO6/c1-12-3-5-14(6-4-12)18-11-29-19-9-20-15(7-17(18)19)13(2)16(23(28)30-20)8-21(25)24-10-22(26)27/h3-7,9,11H,8,10H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: RHOQQTBLUWVIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265612
• PubChem CID: 1787331

CALCULATED PROPERTIES

• Acid pKa: 3.2742074
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.60981387
• LogD (pH = 7.4): -0.61431855
• Log P: 2.8171184
• Molar Refractivity: 108.2761 cm^3
• Polarizability: 43.710293 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds