methyl (2E)-3-methoxy-2-{2-[(E)-2-phenylethenyl]phenyl}prop-2-enoate

• ChemBase ID: 5953
• Molecular Formular: C19H18O3
• Molecular Mass: 294.34442
• Monoisotopic Mass: 294.12559444
• SMILES: COC(=O)/C(=C/OC)/c1ccccc1/C=C/c1ccccc1
• Canonical SMILES: CO/C=C(\c1ccccc1/C=C/c1ccccc1)/C(=O)OC
• InChI: InChI=1S/C19H18O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3/b13-12+,18-14+
• InChIKey: VEJCBCPEURAYAS-MEAXDALNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-methoxy-2-{2-[(E)-2-phenylethenyl]phenyl}prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-methoxy-2-{2-[(E)-2-phenylethenyl]phenyl}prop-2-enoate
• Synonyms: METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}ACRYLATE

Database IDs

• PubChem SID: 160969378; 99444801
• PubChem CID: 5289085

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.442518
• LogD (pH = 7.4): 4.442518
• Log P: 4.442518
• Molar Refractivity: 88.6963 cm^3
• Polarizability: 34.017315 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.42
• LOG S: -5.5
• Solubility (Water): 9.31e-04 g/l

DETAILS

DrugBank - DB08330

Drug information: experimental