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

• ChemBase ID: 194216
• Molecular Formular: C20H19ClO4
• Molecular Mass: 358.81546
• Monoisotopic Mass: 358.09718677
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OCc1cc(OC)ccc1)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OCc1cccc(c1)OC
• InChI: InChI=1S/C20H19ClO4/c1-3-5-14-9-20(22)25-18-11-19(17(21)10-16(14)18)24-12-13-6-4-7-15(8-13)23-2/h4,6-11H,3,5,12H2,1-2H3
• InChIKey: GMOGJPWPYQNTKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-[(3-methoxyphenyl)methoxy]-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-7-[(3-methoxyphenyl)methoxy]-4-propylchromen-2-one

Database IDs

• PubChem SID: 164250126
• PubChem CID: 1330216

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.985067
• LogD (pH = 7.4): 4.985067
• Log P: 4.985067
• Molar Refractivity: 97.3764 cm^3
• Polarizability: 37.73293 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