ethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

C27H30F6N2O4 — CID 58656804

IUPACethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(COC(C)=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC
InChIInChI=1S/C27H30F6N2O4/c1-6-21-13-34(22-8-15(3)16(4)9-23(22)35(21)25(37)38-7-2)24(14-39-17(5)36)18-10-19(26(28,29)30)12-20(11-18)27(31,32)33/h8-12,21,24H,6-7,13-14H2,1-5H3
InChIKeyKXOHCDIXGHLNGZ-UHFFFAOYSA-N
MW560.54 g/mol
LogP7.21
Rot. Bonds6

About ethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

ethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 58656804) has the molecular formula C27H30F6N2O4 and a molecular weight of 560.54 g/mol. Its IUPAC name is ethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID58656804
Molecular FormulaC27H30F6N2O4
Molecular Weight560.54 g/mol
Exact Mass560.21
IUPAC Nameethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(COC(C)=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC
InChIInChI=1S/C27H30F6N2O4/c1-6-21-13-34(22-8-15(3)16(4)9-23(22)35(21)25(37)38-7-2)24(14-39-17(5)36)18-10-19(26(28,29)30)12-20(11-18)27(31,32)33/h8-12,21,24H,6-7,13-14H2,1-5H3
InChIKeyKXOHCDIXGHLNGZ-UHFFFAOYSA-N
XLogP7.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Related Compounds

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
ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 87890170
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 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 142945267
ethyl 4-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-6-bromo-2-ethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 86602207
4-[(1R)-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carbaldehyde;methanol;methoxyethane
CID 142945336
ethyl (2S,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 154104053
ethyl (2R)-4-[(1R)-2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6-(trifluoromethyl)-2H-quinoline-1-carboxylate
CID 86594625
ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11180475
ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 58656567
ethyl 4-(4-acetylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
CID 58656887
ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-fluoromethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11203234

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (CID 58656804) is ethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1c2cc(C)c(C)cc2N(C(COC(C)=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC.
What is the InChIKey of ethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is KXOHCDIXGHLNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N2O4/c1-6-21-13-34(22-8-15(3)16(4)9-23(22)35(21)25(37)38-7-2)24(14-39-17(5)36)18-10-19(26(28,29)30)12-20(11-18)27(31,32)33/h8-12,21,24H,6-7,13-14H2,1-5H3.
What are the key properties of ethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
ethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 560.54 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-acetyloxy-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 58656804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).