5-[(3-methoxyphenyl)methoxy]-7-methyl-4-propyl-2H-chromen-2-one

• ChemBase ID: 195168
• Molecular Formular: C21H22O4
• Molecular Mass: 338.39698
• Monoisotopic Mass: 338.15180918
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCc1cc(OC)ccc1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCc1cccc(c1)OC)cc(c2)C
• InChI: InChI=1S/C21H22O4/c1-4-6-16-12-20(22)25-19-10-14(2)9-18(21(16)19)24-13-15-7-5-8-17(11-15)23-3/h5,7-12H,4,6,13H2,1-3H3
• InChIKey: MMRDKRQKMLLAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-methoxyphenyl)methoxy]-7-methyl-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 5-[(3-methoxyphenyl)methoxy]-7-methyl-4-propylchromen-2-one

Database IDs

• PubChem SID: 164251078
• PubChem CID: 907092

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8944435
• LogD (pH = 7.4): 4.8944435
• Log P: 4.8944435
• Molar Refractivity: 97.6128 cm^3
• Polarizability: 37.611458 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