7-(benzyloxy)-3-(3-methylphenoxy)-4H-chromen-4-one

• ChemBase ID: 189627
• Molecular Formular: C23H18O4
• Molecular Mass: 358.38662
• Monoisotopic Mass: 358.12050906
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1ccccc1)cc2)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Oc1coc2c(c1=O)ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C23H18O4/c1-16-6-5-9-19(12-16)27-22-15-26-21-13-18(10-11-20(21)23(22)24)25-14-17-7-3-2-4-8-17/h2-13,15H,14H2,1H3
• InChIKey: NSEGNLIPGZNGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-3-(3-methylphenoxy)-4H-chromen-4-one
• IUPAC Traditional name: 7-(benzyloxy)-3-(3-methylphenoxy)chromen-4-one

Database IDs

• PubChem SID: 164245537
• PubChem CID: 1182803

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.306732
• LogD (pH = 7.4): 5.306732
• Log P: 5.306732
• Molar Refractivity: 103.6324 cm^3
• Polarizability: 39.74913 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds