2-({2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}carbamoyl)benzoic acid

• ChemBase ID: 187585
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)(C)C)CCNC(=O)c1c(C(=O)O)cccc1
• Canonical SMILES: COc1ccccc1C1(CCNC(=O)c2ccccc2C(=O)O)CCOC(C1)(C)C
• InChI: InChI=1S/C24H29NO5/c1-23(2)16-24(13-15-30-23,19-10-6-7-11-20(19)29-3)12-14-25-21(26)17-8-4-5-9-18(17)22(27)28/h4-11H,12-16H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: PLMHMWSDJVTTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}carbamoyl)benzoic acid
• IUPAC Traditional name: 2-({2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}carbamoyl)benzoic acid

Database IDs

• PubChem SID: 164243495
• PubChem CID: 2902917

CALCULATED PROPERTIES

• Acid pKa: 3.664076
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6333374
• LogD (pH = 7.4): 0.1472742
• Log P: 3.4668784
• Molar Refractivity: 115.3511 cm^3
• Polarizability: 44.14157 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds