4-[2-(4-methoxyphenyl)-4H-chromen-4-ylidene]-2-methyl-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 208080
• Molecular Formular: C20H15NO4
• Molecular Mass: 333.3374
• Monoisotopic Mass: 333.10010797
• SMILES: C\1(=C\2/C(=O)OC(=N2)C)/C=C(Oc2c1cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1=C/C(=C\2/N=C(OC2=O)C)/c2c(O1)cccc2
• InChI: InChI=1S/C20H15NO4/c1-12-21-19(20(22)24-12)16-11-18(13-7-9-14(23-2)10-8-13)25-17-6-4-3-5-15(16)17/h3-11H,1-2H3/b19-16-
• InChIKey: PHHNHCGIYSWLTL-MNDPQUGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-methoxyphenyl)-4H-chromen-4-ylidene]-2-methyl-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: 4-[2-(4-methoxyphenyl)chromen-4-ylidene]-2-methyl-1,3-oxazol-5-one

Database IDs

• PubChem SID: 164263990
• PubChem CID: 1782642

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9487064
• LogD (pH = 7.4): 2.9487066
• Log P: 2.9487066
• Molar Refractivity: 94.4111 cm^3
• Polarizability: 35.68585 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds