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

• ChemBase ID: 210574
• Molecular Formular: C22H19NO6
• Molecular Mass: 393.38936
• Monoisotopic Mass: 393.12123733
• SMILES: C\1(=C\2/C(=O)OC(=N2)C)/C=C(Oc2c1cccc2)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1=C/C(=C\2/N=C(OC2=O)C)/c2c(O1)cccc2
• InChI: InChI=1S/C22H19NO6/c1-12-23-20(22(24)28-12)15-11-17(29-16-8-6-5-7-14(15)16)13-9-18(25-2)21(27-4)19(10-13)26-3/h5-11H,1-4H3/b20-15-
• InChIKey: AETFPRYYXBAUSS-HKWRFOASSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266484
• PubChem CID: 1793416

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.633364
• LogD (pH = 7.4): 2.633364
• Log P: 2.633364
• Molar Refractivity: 107.3375 cm^3
• Polarizability: 40.744682 Å^3
• Polar Surface Area: 75.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds