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

• ChemBase ID: 189590
• Molecular Formular: C21H22O4
• Molecular Mass: 338.39698
• Monoisotopic Mass: 338.15180918
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCCCCC)Oc1cc(ccc1)C
• Canonical SMILES: CCCCCOc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C
• InChI: InChI=1S/C21H22O4/c1-3-4-5-11-23-16-9-10-18-19(13-16)24-14-20(21(18)22)25-17-8-6-7-15(2)12-17/h6-10,12-14H,3-5,11H2,1-2H3
• InChIKey: KPYFVFGRBSEPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245500
• PubChem CID: 1562073

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3507266
• LogD (pH = 7.4): 5.3507266
• Log P: 5.3507266
• Molar Refractivity: 97.4944 cm^3
• Polarizability: 37.5209 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds