6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]quinolin-2-one

C29H23ClF3N3O2 — CID 46237004

IUPAC6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]quinolin-2-one
SMILESCOC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1ccccc1C(F)(F)F)cc(=O)n2C)c1cncn1C
InChIInChI=1S/C29H23ClF3N3O2/c1-35-17-34-16-26(35)28(38-3,18-8-11-20(30)12-9-18)19-10-13-25-23(14-19)22(15-27(37)36(25)2)21-6-4-5-7-24(21)29(31,32)33/h4-17H,1-3H3
InChIKeyFOENVKPTEKITTF-UHFFFAOYSA-N
MW537.97 g/mol
LogP6.55
Rot. Bonds5

About 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]quinolin-2-one

6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]quinolin-2-one (PubChem CID 46237004) has the molecular formula C29H23ClF3N3O2 and a molecular weight of 537.97 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]quinolin-2-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]quinolin-2-one
PubChem CID46237004
Molecular FormulaC29H23ClF3N3O2
Molecular Weight537.97 g/mol
Exact Mass537.14
IUPAC Name6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]quinolin-2-one
SMILESCOC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1ccccc1C(F)(F)F)cc(=O)n2C)c1cncn1C
InChIInChI=1S/C29H23ClF3N3O2/c1-35-17-34-16-26(35)28(38-3,18-8-11-20(30)12-9-18)19-10-13-25-23(14-19)22(15-27(37)36(25)2)21-6-4-5-7-24(21)29(31,32)33/h4-17H,1-3H3
InChIKeyFOENVKPTEKITTF-UHFFFAOYSA-N
XLogP6.55
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.97
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]quinolin-2-one?
The IUPAC name of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]quinolin-2-one (CID 46237004) is 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]quinolin-2-one.
What is the SMILES notation for 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]quinolin-2-one?
The canonical SMILES for 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]quinolin-2-one is COC(c1ccc(Cl)cc1)(c1ccc2c(c1)c(-c1ccccc1C(F)(F)F)cc(=O)n2C)c1cncn1C.
What is the InChIKey of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]quinolin-2-one?
The InChIKey is FOENVKPTEKITTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N3O2/c1-35-17-34-16-26(35)28(38-3,18-8-11-20(30)12-9-18)19-10-13-25-23(14-19)22(15-27(37)36(25)2)21-6-4-5-7-24(21)29(31,32)33/h4-17H,1-3H3.
What are the key properties of 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]quinolin-2-one?
6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]quinolin-2-one has a molecular weight of 537.97 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-[2-(trifluoromethyl)phenyl]quinolin-2-one is sourced from PubChem (CID 46237004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).