(1r,4r)-4-({2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 206175
• Molecular Formular: C22H26ClNO6
• Molecular Mass: 435.89794
• Monoisotopic Mass: 435.14486524
• SMILES: c1(c2c(oc(=O)c1C)cc(OC(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)c(c2)Cl)C
• Canonical SMILES: CC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C
• InChI: InChI=1S/C22H26ClNO6/c1-11-12(2)22(28)30-18-9-19(17(23)8-16(11)18)29-13(3)20(25)24-10-14-4-6-15(7-5-14)21(26)27/h8-9,13-15H,4-7,10H2,1-3H3,(H,24,25)(H,26,27)/t13?,14-,15-
• InChIKey: OUONAQFJFXQPST-NJIVVBIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-({2-[(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164262085
• PubChem CID: 3461695

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3938594
• LogD (pH = 7.4): 0.6826917
• Log P: 3.7251868
• Molar Refractivity: 110.738 cm^3
• Polarizability: 43.28244 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds