3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one

C50H35Cl2F9N6O3 — CID 161245359

IUPAC3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one
SMILESCCn1c(=O)c(Cc2ccc(Cl)cc2)nc2ccccc21.O=c1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc2n1CC(F)(F)F.O=c1c(-c2ccc(Cl)cc2)nc2ccccc2n1CC(F)(F)F
InChIInChI=1S/C17H15ClN2O.C17H10F6N2O.C16H10ClF3N2O/c1-2-20-16-6-4-3-5-14(16)19-15(17(20)21)11-12-7-9-13(18)10-8-12;18-16(19,20)9-25-13-4-2-1-3-12(13)24-14(15(25)26)10-5-7-11(8-6-10)17(21,22)23;17-11-7-5-10(6-8-11)14-15(23)22(9-16(18,19)20)13-4-2-1-3-12(13)21-14/h3-10H,2,11H2,1H3;1-8H,9H2;1-8H,9H2
InChIKeyVAOHODIVHKLSLM-UHFFFAOYSA-N
MW1009.76 g/mol
LogP12.58
Rot. Bonds7

About 3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one

3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one (PubChem CID 161245359) has the molecular formula C50H35Cl2F9N6O3 and a molecular weight of 1009.76 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one
PubChem CID161245359
Molecular FormulaC50H35Cl2F9N6O3
Molecular Weight1009.76 g/mol
Exact Mass1008.20
IUPAC Name3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one
SMILESCCn1c(=O)c(Cc2ccc(Cl)cc2)nc2ccccc21.O=c1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc2n1CC(F)(F)F.O=c1c(-c2ccc(Cl)cc2)nc2ccccc2n1CC(F)(F)F
InChIInChI=1S/C17H15ClN2O.C17H10F6N2O.C16H10ClF3N2O/c1-2-20-16-6-4-3-5-14(16)19-15(17(20)21)11-12-7-9-13(18)10-8-12;18-16(19,20)9-25-13-4-2-1-3-12(13)24-14(15(25)26)10-5-7-11(8-6-10)17(21,22)23;17-11-7-5-10(6-8-11)14-15(23)22(9-16(18,19)20)13-4-2-1-3-12(13)21-14/h3-10H,2,11H2,1H3;1-8H,9H2;1-8H,9H2
InChIKeyVAOHODIVHKLSLM-UHFFFAOYSA-N
XLogP12.58
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.76
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one with MolForge

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Related Compounds

3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2-difluoroethyl)-3-(4-fluorophenyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one
CID 160569818
2-[3-[(4-chlorophenyl)methyl]-2-oxoquinoxalin-1-yl]acetic acid
CID 72724187
1-benzyl-3-ethylquinoxalin-2-one
CID 91739681
1-ethyl-3-thiophen-2-ylquinoxalin-2-one
CID 90202221
1-(methylsulfanylmethyl)-3-phenylquinoxalin-2-one
CID 56693755
1-benzyl-6-chloro-3-(2,2,2-trifluoroethyl)quinoxalin-2-one
CID 134851273
N-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-2-amine
CID 7013067
ethyl 3-[4-[(4-chlorophenyl)methyl]-3-oxoquinoxalin-2-yl]propanoate
CID 4640836
1-ethyl-3-methylquinoxalin-2-one
CID 139075519
N-[(4-chlorophenyl)methyl]-2-(4-ethyl-3-oxoquinoxalin-2-yl)sulfanylacetamide
CID 46324939
3-phenyl-1-prop-2-enylquinoxalin-2-one
CID 67231173
7-chloro-1-methyl-3-phenylquinoxalin-2-one
CID 163364599

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one (CID 161245359) is 3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one is CCn1c(=O)c(Cc2ccc(Cl)cc2)nc2ccccc21.O=c1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc2n1CC(F)(F)F.O=c1c(-c2ccc(Cl)cc2)nc2ccccc2n1CC(F)(F)F.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one?
The InChIKey is VAOHODIVHKLSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O.C17H10F6N2O.C16H10ClF3N2O/c1-2-20-16-6-4-3-5-14(16)19-15(17(20)21)11-12-7-9-13(18)10-8-12;18-16(19,20)9-25-13-4-2-1-3-12(13)24-14(15(25)26)10-5-7-11(8-6-10)17(21,22)23;17-11-7-5-10(6-8-11)14-15(23)22(9-16(18,19)20)13-4-2-1-3-12(13)21-14/h3-10H,2,11H2,1H3;1-8H,9H2;1-8H,9H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one?
3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one has a molecular weight of 1009.76 g/mol, XLogP of 12.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1-ethylquinoxalin-2-one;3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)quinoxalin-2-one;1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-one is sourced from PubChem (CID 161245359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).