ethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

C23H27BrN2O3 — CID 58656546

IUPACethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2cccc(C)c2Br)CC1CC
InChIInChI=1S/C23H27BrN2O3/c1-6-17-13-25(22(27)18-10-8-9-14(3)21(18)24)19-11-15(4)16(5)12-20(19)26(17)23(28)29-7-2/h8-12,17H,6-7,13H2,1-5H3
InChIKeyDXJOMFCIADSFTN-UHFFFAOYSA-N
MW459.38 g/mol
LogP5.78
Rot. Bonds3

About ethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

ethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 58656546) has the molecular formula C23H27BrN2O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is ethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID58656546
Molecular FormulaC23H27BrN2O3
Molecular Weight459.38 g/mol
Exact Mass458.12
IUPAC Nameethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2cccc(C)c2Br)CC1CC
InChIInChI=1S/C23H27BrN2O3/c1-6-17-13-25(22(27)18-10-8-9-14(3)21(18)24)19-11-15(4)16(5)12-20(19)26(17)23(28)29-7-2/h8-12,17H,6-7,13H2,1-5H3
InChIKeyDXJOMFCIADSFTN-UHFFFAOYSA-N
XLogP5.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (CID 58656546) is ethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2cccc(C)c2Br)CC1CC.
What is the InChIKey of ethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is DXJOMFCIADSFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O3/c1-6-17-13-25(22(27)18-10-8-9-14(3)21(18)24)19-11-15(4)16(5)12-20(19)26(17)23(28)29-7-2/h8-12,17H,6-7,13H2,1-5H3.
What are the key properties of ethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
ethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 459.38 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-3-methylbenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 58656546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).