7-methoxy-4-({[3-(trifluoromethyl)phenyl]amino}methyl)-2H-chromen-2-one

• ChemBase ID: 205827
• Molecular Formular: C18H14F3NO3
• Molecular Mass: 349.3038696
• Monoisotopic Mass: 349.09257797
• SMILES: c12oc(=O)cc(c1ccc(c2)OC)CNc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CNc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H14F3NO3/c1-24-14-5-6-15-11(7-17(23)25-16(15)9-14)10-22-13-4-2-3-12(8-13)18(19,20)21/h2-9,22H,10H2,1H3
• InChIKey: BNBDZWQQSXBABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-({[3-(trifluoromethyl)phenyl]amino}methyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-methoxy-4-({[3-(trifluoromethyl)phenyl]amino}methyl)chromen-2-one

Database IDs

• PubChem SID: 164261737
• PubChem CID: 1775015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4811234
• LogD (pH = 7.4): 3.4866898
• Log P: 3.4867613
• Molar Refractivity: 88.0327 cm^3
• Polarizability: 31.876192 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds