methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate

C21H18Cl2F6N2O2 — CID 86602205

IUPACmethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate
SMILESCCC1CN(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(Cl)c(Cl)cc2N1
InChIInChI=1S/C21H18Cl2F6N2O2/c1-3-13-9-31(17-8-15(23)14(22)7-16(17)30-13)18(19(32)33-2)10-4-11(20(24,25)26)6-12(5-10)21(27,28)29/h4-8,13,18,30H,3,9H2,1-2H3
InChIKeyWULILXQBWDXISN-UHFFFAOYSA-N
MW515.28 g/mol
LogP6.96
Rot. Bonds4

About methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate

methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate (PubChem CID 86602205) has the molecular formula C21H18Cl2F6N2O2 and a molecular weight of 515.28 g/mol. Its IUPAC name is methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate
PubChem CID86602205
Molecular FormulaC21H18Cl2F6N2O2
Molecular Weight515.28 g/mol
Exact Mass514.06
IUPAC Namemethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate
SMILESCCC1CN(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(Cl)c(Cl)cc2N1
InChIInChI=1S/C21H18Cl2F6N2O2/c1-3-13-9-31(17-8-15(23)14(22)7-16(17)30-13)18(19(32)33-2)10-4-11(20(24,25)26)6-12(5-10)21(27,28)29/h4-8,13,18,30H,3,9H2,1-2H3
InChIKeyWULILXQBWDXISN-UHFFFAOYSA-N
XLogP6.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.28
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate with MolForge

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Related Compounds

methyl (2S)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 87890327
ethyl (2R)-4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-methoxy-2-oxoethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 58656676
4-[(S)-[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-quinoxaline
CID 87891901
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 10384209
ethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 86602207
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
methyl 2-[3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108717
dimethyl 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxopropyl]propanedioate
CID 134957298
methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171226749
[(2R)-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxy-1-oxopropan-2-yl]azanium
CID 7097279
methyl 2-(cyclopentylamino)-2-[3-(trifluoromethyl)phenyl]acetate
CID 60998889
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate?
The IUPAC name of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate (CID 86602205) is methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate.
What is the SMILES notation for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate?
The canonical SMILES for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate is CCC1CN(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(Cl)c(Cl)cc2N1.
What is the InChIKey of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate?
The InChIKey is WULILXQBWDXISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F6N2O2/c1-3-13-9-31(17-8-15(23)14(22)7-16(17)30-13)18(19(32)33-2)10-4-11(20(24,25)26)6-12(5-10)21(27,28)29/h4-8,13,18,30H,3,9H2,1-2H3.
What are the key properties of methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate?
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate has a molecular weight of 515.28 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(6,7-dichloro-3-ethyl-3,4-dihydro-2H-quinoxalin-1-yl)acetate is sourced from PubChem (CID 86602205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).