(1r,4r)-4-({2-[(6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 207684
• Molecular Formular: C22H26ClNO6
• Molecular Mass: 435.89794
• Monoisotopic Mass: 435.14486524
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C22H26ClNO6/c1-3-14-8-20(25)30-18-10-19(17(23)9-16(14)18)29-12(2)21(26)24-11-13-4-6-15(7-5-13)22(27)28/h8-10,12-13,15H,3-7,11H2,1-2H3,(H,24,26)(H,27,28)/t12?,13-,15-
• InChIKey: PRJMUHABANULGT-ITGFMWSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164263594
• PubChem CID: 4553793

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4428775
• LogD (pH = 7.4): 0.7317099
• Log P: 3.774205
• Molar Refractivity: 110.9819 cm^3
• Polarizability: 43.282543 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