5-acetyl-8-{[2-(trifluoromethyl)phenyl]methoxy}-1,2-dihydroquinolin-2-one|5-Acetyl-8-{[2-(trifluoromethyl)benzyl]oxy}quinolin-2(1H)-one|5-acetyl-8-{[2-(trifluoromethyl)phenyl]methoxy}-1H-quinolin-2-...

General Information

Structure

Molecular Formula

C₁₉H₁₄F₃NO₃

Molecular Mass

361.3145696

Exact Mass

361.09257797

Charge

InChI

InChI=1S/C19H14F3NO3/c1-11(24)13-6-8-16(18-14(13)7-9-17(25)23-18)26-10-12-4-2-3-5-15(12)19(20,21)22/h2-9H,10H2,1H3,(H,23,25)

InChIKey

HBOJVVNPSBQYLE-UHFFFAOYSA-N

Canonic Smiles

CC(=O)c1ccc(c2c1ccc(=O)[nH]2)OCc1ccccc1C(F)(F)F

Isomeric Smiles

[nH]1c2c(ccc(c2ccc1=O)C(=O)C)OCc1c(cccc1)C(F)(F)F

Calculated Properties

JChem

Acid pKa

12.249254

H Acceptors

H Donor

LogD (pH = 5.5)

3.59944

LogD (pH = 7.4)

3.5994344

Log P

3.59944

Molar Refractivity

92.7315

Polarizability

33.075783

Polar Surface Area

55.4

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

5-acetyl-8-{[2-(trifluoromethyl)phenyl]methoxy}-1,2-dihydroquinolin-2-one

Synonyms

5-Acetyl-8-{[2-(trifluoromethyl)benzyl]oxy}quinolin-2(1H)-one2-{[(5-Acetyl-1,2-dihydro-2-oxoquinolin-8-yl)oxy]methyl}benzotrifluoride5-Acetyl-1,2-dihydro-2-oxo-8-{[2-(trifluoromethyl)benzyl]oxy}quinoline5-acetyl-8-{[2-(trifluoromethyl)phenyl]methoxy}-1,2-dihydroquinolin-2-one

IUPAC Traditional name

5-acetyl-8-{[2-(trifluoromethyl)phenyl]methoxy}-1H-quinolin-2-one

Names and Identifiers

Registration numbers

MDL Number

MFCD19381760

PubChem SID

162084240

PubChem CID

66545166

Registration numbers

Properties