4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid

C32H29ClF3N3O4 — CID 46237795

IUPAC4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(C(OC)(c2ccc3c(c2)c(-c2cccc(Cl)c2)cc(=O)n3C)c2cncn2C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28ClN3O2.C2HF3O2/c1-5-20-9-11-22(12-10-20)30(36-4,28-18-32-19-33(28)2)23-13-14-27-26(16-23)25(17-29(35)34(27)3)21-7-6-8-24(31)15-21;3-2(4,5)1(6)7/h6-19H,5H2,1-4H3;(H,6,7)
InChIKeyRQEKFYVQOUKUNR-UHFFFAOYSA-N
MW612.05 g/mol
LogP6.73
Rot. Bonds6

About 4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid

4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 46237795) has the molecular formula C32H29ClF3N3O4 and a molecular weight of 612.05 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid
PubChem CID46237795
Molecular FormulaC32H29ClF3N3O4
Molecular Weight612.05 g/mol
Exact Mass611.18
IUPAC Name4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(C(OC)(c2ccc3c(c2)c(-c2cccc(Cl)c2)cc(=O)n3C)c2cncn2C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28ClN3O2.C2HF3O2/c1-5-20-9-11-22(12-10-20)30(36-4,28-18-32-19-33(28)2)23-13-14-27-26(16-23)25(17-29(35)34(27)3)21-7-6-8-24(31)15-21;3-2(4,5)1(6)7/h6-19H,5H2,1-4H3;(H,6,7)
InChIKeyRQEKFYVQOUKUNR-UHFFFAOYSA-N
XLogP6.73
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.05
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one;2,2,2-trifluoroacetic acid
CID 46237254
4-(3-chlorophenyl)-6-[methoxy-(3-methylimidazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]-1-methylquinolin-2-one
CID 46236479
6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one
CID 46237255
6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;hydrochloride
CID 168994781
4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
CID 58799365
6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane
CID 91416842
4-(3-chlorophenyl)-6-[hydroxy-[4-[(E)-methoxyiminomethyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
CID 21082006
N-butyl-4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]benzamide
CID 58799316
4-(3-chlorophenyl)-6-[(3-chlorothiophen-2-yl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
CID 22465424
4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]-N-prop-2-ynylbenzamide
CID 58799322
6-[(S)-amino-[4-chloro-2-(3-diethoxyphosphorylpropyl)phenyl]-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
CID 89228100
4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
CID 11592576

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid (CID 46237795) is 4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid is CCc1ccc(C(OC)(c2ccc3c(c2)c(-c2cccc(Cl)c2)cc(=O)n3C)c2cncn2C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is RQEKFYVQOUKUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O2.C2HF3O2/c1-5-20-9-11-22(12-10-20)30(36-4,28-18-32-19-33(28)2)23-13-14-27-26(16-23)25(17-29(35)34(27)3)21-7-6-8-24(31)15-21;3-2(4,5)1(6)7/h6-19H,5H2,1-4H3;(H,6,7).
What are the key properties of 4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid?
4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 612.05 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-[(4-ethylphenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46237795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).