7-[(2,5-dimethylphenyl)methoxy]-3-(2-methoxyphenoxy)-4H-chromen-4-one

• ChemBase ID: 199237
• Molecular Formular: C25H22O5
• Molecular Mass: 402.43918
• Monoisotopic Mass: 402.1467238
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1c(ccc(c1)C)C)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1coc2c(c1=O)ccc(c2)OCc1cc(C)ccc1C
• InChI: InChI=1S/C25H22O5/c1-16-8-9-17(2)18(12-16)14-28-19-10-11-20-23(13-19)29-15-24(25(20)26)30-22-7-5-4-6-21(22)27-3/h4-13,15H,14H2,1-3H3
• InChIKey: HWEJHWFUYHHGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,5-dimethylphenyl)methoxy]-3-(2-methoxyphenoxy)-4H-chromen-4-one
• IUPAC Traditional name: 7-[(2,5-dimethylphenyl)methoxy]-3-(2-methoxyphenoxy)chromen-4-one

Database IDs

• PubChem SID: 164255147
• PubChem CID: 1754726

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.6624823
• LogD (pH = 7.4): 5.6624823
• Log P: 5.6624823
• Molar Refractivity: 115.1368 cm^3
• Polarizability: 44.027462 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds