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

• ChemBase ID: 206818
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C22H27NO6/c1-3-15-10-20(24)29-19-11-17(8-9-18(15)19)28-13(2)21(25)23-12-14-4-6-16(7-5-14)22(26)27/h8-11,13-14,16H,3-7,12H2,1-2H3,(H,23,25)(H,26,27)/t13?,14-,16-
• InChIKey: PFJDIEDFCSXTMD-QCMUWMSMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262728
• PubChem CID: 5198143

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.838833
• LogD (pH = 7.4): 0.12766527
• Log P: 3.1701603
• Molar Refractivity: 106.1771 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