7-[(4-ethenylphenyl)methoxy]-3-(4-methoxyphenyl)-2-methyl-4H-chromen-4-one

• ChemBase ID: 216043
• Molecular Formular: C26H22O4
• Molecular Mass: 398.45048
• Monoisotopic Mass: 398.15180918
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1ccc(C=C)cc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C26H22O4/c1-4-18-5-7-19(8-6-18)16-29-22-13-14-23-24(15-22)30-17(2)25(26(23)27)20-9-11-21(28-3)12-10-20/h4-15H,1,16H2,2-3H3
• InChIKey: NBPSKHYAWKCFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-ethenylphenyl)methoxy]-3-(4-methoxyphenyl)-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 7-[(4-ethenylphenyl)methoxy]-3-(4-methoxyphenyl)-2-methylchromen-4-one

Database IDs

• PubChem SID: 164271953
• PubChem CID: 1802376

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.685474
• LogD (pH = 7.4): 5.685474
• Log P: 5.685474
• Molar Refractivity: 118.7846 cm^3
• Polarizability: 45.26373 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds