ethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

C25H27F5N2O3 — CID 142945267

IUPACethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2cc(C(C)(F)F)cc(C(F)(F)F)c2)CC1CC
InChIInChI=1S/C25H27F5N2O3/c1-6-19-13-31(20-8-14(3)15(4)9-21(20)32(19)23(34)35-7-2)22(33)16-10-17(24(5,26)27)12-18(11-16)25(28,29)30/h8-12,19H,6-7,13H2,1-5H3
InChIKeyZRGDPHWWORLMCL-UHFFFAOYSA-N
MW498.49 g/mol
LogP6.84
Rot. Bonds4

About ethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

ethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 142945267) has the molecular formula C25H27F5N2O3 and a molecular weight of 498.49 g/mol. Its IUPAC name is ethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID142945267
Molecular FormulaC25H27F5N2O3
Molecular Weight498.49 g/mol
Exact Mass498.19
IUPAC Nameethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2cc(C(C)(F)F)cc(C(F)(F)F)c2)CC1CC
InChIInChI=1S/C25H27F5N2O3/c1-6-19-13-31(20-8-14(3)15(4)9-21(20)32(19)23(34)35-7-2)22(33)16-10-17(24(5,26)27)12-18(11-16)25(28,29)30/h8-12,19H,6-7,13H2,1-5H3
InChIKeyZRGDPHWWORLMCL-UHFFFAOYSA-N
XLogP6.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (CID 142945267) is ethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2cc(C(C)(F)F)cc(C(F)(F)F)c2)CC1CC.
What is the InChIKey of ethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is ZRGDPHWWORLMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N2O3/c1-6-19-13-31(20-8-14(3)15(4)9-21(20)32(19)23(34)35-7-2)22(33)16-10-17(24(5,26)27)12-18(11-16)25(28,29)30/h8-12,19H,6-7,13H2,1-5H3.
What are the key properties of ethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
ethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 498.49 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)benzoyl]-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 142945267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).