4-[6-ethyl-7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4-oxo-4H-chromen-2-yl]butanoic acid

• ChemBase ID: 223104
• Molecular Formular: C23H22N2O5
• Molecular Mass: 406.43118
• Monoisotopic Mass: 406.15287181
• SMILES: c1(c2c(=O)c3c(oc2CCCC(=O)O)cc(c(c3)CC)O)nc2c(n1C)cccc2
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1nc2c(n1C)cccc2)CCCC(=O)O
• InChI: InChI=1S/C23H22N2O5/c1-3-13-11-14-19(12-17(13)26)30-18(9-6-10-20(27)28)21(22(14)29)23-24-15-7-4-5-8-16(15)25(23)2/h4-5,7-8,11-12,26H,3,6,9-10H2,1-2H3,(H,27,28)
• InChIKey: KODPITQHKXKVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-ethyl-7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4-oxo-4H-chromen-2-yl]butanoic acid
• IUPAC Traditional name: 4-[6-ethyl-7-hydroxy-3-(1-methyl-1,3-benzodiazol-2-yl)-4-oxochromen-2-yl]butanoic acid

Database IDs

• PubChem SID: 164279014
• PubChem CID: 16433130

CALCULATED PROPERTIES

• Acid pKa: 3.6572673
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2924066
• LogD (pH = 7.4): 0.06429843
• Log P: 4.0289454
• Molar Refractivity: 111.8582 cm^3
• Polarizability: 43.439503 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds