4-({2-[(3-ethyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 210501
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC[C@H]1CCC(C(=O)O)CC1)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)NC[C@@H]1CCC(CC1)C(=O)O
• InChI: InChI=1S/C23H29NO6/c1-4-17-13(2)18-9-10-19(14(3)21(18)30-23(17)28)29-12-20(25)24-11-15-5-7-16(8-6-15)22(26)27/h9-10,15-16H,4-8,11-12H2,1-3H3,(H,24,25)(H,26,27)/t15-,16?
• InChIKey: WQXKOBYLQWJFPY-JGIIQEAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[(3-ethyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-({2-[(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164266411
• PubChem CID: 1793126

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3137496
• LogD (pH = 7.4): 0.56933856
• Log P: 3.510368
• Molar Refractivity: 111.0815 cm^3
• Polarizability: 43.111374 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