3-(2-chlorophenyl)-6-ethyl-7-methoxy-4H-chromen-4-one

• ChemBase ID: 192447
• Molecular Formular: C18H15ClO3
• Molecular Mass: 314.7629
• Monoisotopic Mass: 314.07097202
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC)c1c(Cl)cccc1
• Canonical SMILES: CCc1cc2c(cc1OC)occ(c2=O)c1ccccc1Cl
• InChI: InChI=1S/C18H15ClO3/c1-3-11-8-13-17(9-16(11)21-2)22-10-14(18(13)20)12-6-4-5-7-15(12)19/h4-10H,3H2,1-2H3
• InChIKey: IBUDFFHESBSYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-6-ethyl-7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-6-ethyl-7-methoxychromen-4-one

Database IDs

• PubChem SID: 164248357
• PubChem CID: 2129922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.741932
• LogD (pH = 7.4): 4.741932
• Log P: 4.741932
• Molar Refractivity: 86.6504 cm^3
• Polarizability: 33.26326 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds