[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate

C25H26N2O3 — CID 18230047

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)OCC(=O)c3ccc(C4CCCCC4)cc3)cc2nc1C
InChIInChI=1S/C25H26N2O3/c1-16-17(2)27-23-14-21(12-13-22(23)26-16)25(29)30-15-24(28)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-14,18H,3-7,15H2,1-2H3
InChIKeyZOLTYQAEKJHCAX-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.33
Rot. Bonds5

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 18230047) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID18230047
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCc1nc2ccc(C(=O)OCC(=O)c3ccc(C4CCCCC4)cc3)cc2nc1C
InChIInChI=1S/C25H26N2O3/c1-16-17(2)27-23-14-21(12-13-22(23)26-16)25(29)30-15-24(28)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-14,18H,3-7,15H2,1-2H3
InChIKeyZOLTYQAEKJHCAX-UHFFFAOYSA-N
XLogP5.33
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-cyclohexylphenyl)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676785
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-chlorobenzoate
CID 1327389
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 4673675
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidobenzoate
CID 18206257
[2-(4-acetamidophenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656999
[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate
CID 24579450
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656703
[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55818201
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628126
[2-(2-chlorophenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656943
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8722061
[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 3684891

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate (CID 18230047) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate is Cc1nc2ccc(C(=O)OCC(=O)c3ccc(C4CCCCC4)cc3)cc2nc1C.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is ZOLTYQAEKJHCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-16-17(2)27-23-14-21(12-13-22(23)26-16)25(29)30-15-24(28)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-14,18H,3-7,15H2,1-2H3.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 18230047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).