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

• ChemBase ID: 188413
• Molecular Formular: C20H20O4
• Molecular Mass: 324.3704
• Monoisotopic Mass: 324.13615912
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1cc(OC)ccc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)OC
• InChI: InChI=1S/C20H20O4/c1-3-5-15-11-20(21)24-19-12-17(8-9-18(15)19)23-13-14-6-4-7-16(10-14)22-2/h4,6-12H,3,5,13H2,1-2H3
• InChIKey: DFPSMDUGIIGOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methoxyphenyl)methoxy]-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[(3-methoxyphenyl)methoxy]-4-propylchromen-2-one

Database IDs

• PubChem SID: 164244323
• PubChem CID: 885288

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.381022
• LogD (pH = 7.4): 4.381022
• Log P: 4.381022
• Molar Refractivity: 92.5716 cm^3
• Polarizability: 35.844284 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds