(2E)-3-({[4-(4-methoxyphenyl)oxan-4-yl]methyl}carbamoyl)prop-2-enoic acid

• ChemBase ID: 220492
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: C(=O)(/C=C/C(=O)O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C17H21NO5/c1-22-14-4-2-13(3-5-14)17(8-10-23-11-9-17)12-18-15(19)6-7-16(20)21/h2-7H,8-12H2,1H3,(H,18,19)(H,20,21)/b7-6+
• InChIKey: UJCMNJXXALKENO-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-({[4-(4-methoxyphenyl)oxan-4-yl]methyl}carbamoyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-({[4-(4-methoxyphenyl)oxan-4-yl]methyl}carbamoyl)prop-2-enoic acid

Database IDs

• PubChem SID: 164276402
• PubChem CID: 17572297

CALCULATED PROPERTIES

• Acid pKa: 3.7536182
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6017817
• LogD (pH = 7.4): -2.1341884
• Log P: 1.1517395
• Molar Refractivity: 85.5757 cm^3
• Polarizability: 32.740585 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds