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

• ChemBase ID: 206454
• Molecular Formular: C22H26ClNO6
• Molecular Mass: 435.89794
• Monoisotopic Mass: 435.14486524
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H26ClNO6/c1-2-3-15-8-21(26)30-18-10-19(17(23)9-16(15)18)29-12-20(25)24-11-13-4-6-14(7-5-13)22(27)28/h8-10,13-14H,2-7,11-12H2,1H3,(H,24,25)(H,27,28)/t13-,14-
• InChIKey: ANRNHWFSFUVGGK-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262364
• PubChem CID: 1775613

CALCULATED PROPERTIES

• Acid pKa: 4.329892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.453391
• LogD (pH = 7.4): 0.70897996
• Log P: 3.6500094
• Molar Refractivity: 111.089 cm^3
• Polarizability: 43.28258 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds