4-[(1E)-2-[(2-hydroxyethyl)carbamoyl]-2-(phenylformamido)eth-1-en-1-yl]phenyl acetate

• ChemBase ID: 183196
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: C(=C\c1ccc(OC(=O)C)cc1)(/NC(=O)c1ccccc1)\C(=O)NCCO
• Canonical SMILES: OCCNC(=O)/C(=C\c1ccc(cc1)OC(=O)C)/NC(=O)c1ccccc1
• InChI: InChI=1S/C20H20N2O5/c1-14(24)27-17-9-7-15(8-10-17)13-18(20(26)21-11-12-23)22-19(25)16-5-3-2-4-6-16/h2-10,13,23H,11-12H2,1H3,(H,21,26)(H,22,25)/b18-13+
• InChIKey: JVYVMEJULIKIFM-QGOAFFKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-2-[(2-hydroxyethyl)carbamoyl]-2-(phenylformamido)eth-1-en-1-yl]phenyl acetate
• IUPAC Traditional name: 4-[(1E)-2-[(2-hydroxyethyl)carbamoyl]-2-(phenylformamido)eth-1-en-1-yl]phenyl acetate

Database IDs

• PubChem SID: 164239106
• PubChem CID: 5341103

CALCULATED PROPERTIES

• Polarizability: 38.068897 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.229279
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9871571
• LogD (pH = 7.4): 0.9871605
• Log P: 0.9871611
• Molar Refractivity: 100.9427 cm^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds