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

• ChemBase ID: 206044
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C23H29NO6/c1-4-16-11-20(25)30-21-13(2)19(10-9-18(16)21)29-14(3)22(26)24-12-15-5-7-17(8-6-15)23(27)28/h9-11,14-15,17H,4-8,12H2,1-3H3,(H,24,26)(H,27,28)/t14?,15-,17-
• InChIKey: VRZNREAVGVERFB-XFBNRCLWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261954
• PubChem CID: 3288172

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3522544
• LogD (pH = 7.4): 0.64108664
• Log P: 3.6835818
• Molar Refractivity: 111.2183 cm^3
• Polarizability: 43.111385 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