(4E)-4-{[4-(dimethylamino)phenyl]methylidene}-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 183595
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: C1(=N/C(=C/c2ccc(N(C)C)cc2)/C(=O)O1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1=N/C(=C/c2ccc(cc2)N(C)C)/C(=O)O1
• InChI: InChI=1S/C21H22N2O5/c1-23(2)15-8-6-13(7-9-15)10-16-21(24)28-20(22-16)14-11-17(25-3)19(27-5)18(12-14)26-4/h6-12H,1-5H3/b16-10+
• InChIKey: YNBQYGYQCLOQJR-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-{[4-(dimethylamino)phenyl]methylidene}-2-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: (4E)-4-{[4-(dimethylamino)phenyl]methylidene}-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one

Database IDs

• PubChem SID: 164239505
• PubChem CID: 1357607

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4417133
• LogD (pH = 7.4): 3.4749672
• Log P: 3.4754083
• Molar Refractivity: 107.6468 cm^3
• Polarizability: 40.24956 Å^3
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds