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

• ChemBase ID: 182855
• Molecular Formular: C22H20N2O5
• Molecular Mass: 392.4046
• Monoisotopic Mass: 392.13722175
• SMILES: c1(c2c(=O)c3c(oc2CCC(=O)O)cc(c(c3)CC)O)nc2c(n1C)cccc2
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1nc2c(n1C)cccc2)CCC(=O)O
• InChI: InChI=1S/C22H20N2O5/c1-3-12-10-13-18(11-16(12)25)29-17(8-9-19(26)27)20(21(13)28)22-23-14-6-4-5-7-15(14)24(22)2/h4-7,10-11,25H,3,8-9H2,1-2H3,(H,26,27)
• InChIKey: LCTAXJLHFSHXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238765
• PubChem CID: 5428806

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.8815012
• LogD (pH = 7.4): -0.36689755
• Log P: 3.5906394
• Molar Refractivity: 107.2572 cm^3
• Polarizability: 41.59992 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.691072
• H Acceptors: 6

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds