4-({2-[(3-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 207901
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NC[C@H]1CCC(C(=O)O)CC1)cc2)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)NC[C@@H]1CCC(CC1)C(=O)O
• InChI: InChI=1S/C22H27NO6/c1-3-17-13(2)18-9-8-16(10-19(18)29-22(17)27)28-12-20(24)23-11-14-4-6-15(7-5-14)21(25)26/h8-10,14-15H,3-7,11-12H2,1-2H3,(H,23,24)(H,25,26)/t14-,15?
• InChIKey: SEGTZRRVJWOQKQ-DYKSRFSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[(3-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-({2-[(3-ethyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164263811
• PubChem CID: 1781762

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8003283
• LogD (pH = 7.4): 0.05591714
• Log P: 2.9969466
• Molar Refractivity: 106.0403 cm^3
• Polarizability: 41.35006 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds