ethyl 4-(2-bromo-5-chlorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

C22H24BrClN2O3 — CID 58656557

IUPACethyl 4-(2-bromo-5-chlorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2cc(Cl)ccc2Br)CC1CC
InChIInChI=1S/C22H24BrClN2O3/c1-5-16-12-25(21(27)17-11-15(24)7-8-18(17)23)19-9-13(3)14(4)10-20(19)26(16)22(28)29-6-2/h7-11,16H,5-6,12H2,1-4H3
InChIKeyABLQNJQVDSNZDX-UHFFFAOYSA-N
MW479.80 g/mol
LogP6.12
Rot. Bonds3

About ethyl 4-(2-bromo-5-chlorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate

ethyl 4-(2-bromo-5-chlorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 58656557) has the molecular formula C22H24BrClN2O3 and a molecular weight of 479.80 g/mol. Its IUPAC name is ethyl 4-(2-bromo-5-chlorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-5-chlorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID58656557
Molecular FormulaC22H24BrClN2O3
Molecular Weight479.80 g/mol
Exact Mass478.07
IUPAC Nameethyl 4-(2-bromo-5-chlorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2cc(Cl)ccc2Br)CC1CC
InChIInChI=1S/C22H24BrClN2O3/c1-5-16-12-25(21(27)17-11-15(24)7-8-18(17)23)19-9-13(3)14(4)10-20(19)26(16)22(28)29-6-2/h7-11,16H,5-6,12H2,1-4H3
InChIKeyABLQNJQVDSNZDX-UHFFFAOYSA-N
XLogP6.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.80
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-5-chlorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl 4-(2-bromo-5-chlorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (CID 58656557) is ethyl 4-(2-bromo-5-chlorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromo-5-chlorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl 4-(2-bromo-5-chlorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2cc(Cl)ccc2Br)CC1CC.
What is the InChIKey of ethyl 4-(2-bromo-5-chlorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is ABLQNJQVDSNZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClN2O3/c1-5-16-12-25(21(27)17-11-15(24)7-8-18(17)23)19-9-13(3)14(4)10-20(19)26(16)22(28)29-6-2/h7-11,16H,5-6,12H2,1-4H3.
What are the key properties of ethyl 4-(2-bromo-5-chlorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
ethyl 4-(2-bromo-5-chlorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 479.80 g/mol, XLogP of 6.12, 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-5-chlorobenzoyl)-2-ethyl-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 58656557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).