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

C22H25BrN2O4 — CID 142945309

IUPACethyl 4-(2-bromo-5-methylbenzoyl)-2-(hydroxymethyl)-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2cc(C)ccc2Br)CC1CO
InChIInChI=1S/C22H25BrN2O4/c1-5-29-22(28)25-16(12-26)11-24(19-9-14(3)15(4)10-20(19)25)21(27)17-8-13(2)6-7-18(17)23/h6-10,16,26H,5,11-12H2,1-4H3
InChIKeyOTOLUJGQUAILDM-UHFFFAOYSA-N
MW461.36 g/mol
LogP4.36
Rot. Bonds3

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

ethyl 4-(2-bromo-5-methylbenzoyl)-2-(hydroxymethyl)-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 142945309) has the molecular formula C22H25BrN2O4 and a molecular weight of 461.36 g/mol. Its IUPAC name is ethyl 4-(2-bromo-5-methylbenzoyl)-2-(hydroxymethyl)-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-5-methylbenzoyl)-2-(hydroxymethyl)-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID142945309
Molecular FormulaC22H25BrN2O4
Molecular Weight461.36 g/mol
Exact Mass460.10
IUPAC Nameethyl 4-(2-bromo-5-methylbenzoyl)-2-(hydroxymethyl)-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2cc(C)ccc2Br)CC1CO
InChIInChI=1S/C22H25BrN2O4/c1-5-29-22(28)25-16(12-26)11-24(19-9-14(3)15(4)10-20(19)25)21(27)17-8-13(2)6-7-18(17)23/h6-10,16,26H,5,11-12H2,1-4H3
InChIKeyOTOLUJGQUAILDM-UHFFFAOYSA-N
XLogP4.36
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-5-methylbenzoyl)-2-(hydroxymethyl)-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl 4-(2-bromo-5-methylbenzoyl)-2-(hydroxymethyl)-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate (CID 142945309) is ethyl 4-(2-bromo-5-methylbenzoyl)-2-(hydroxymethyl)-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromo-5-methylbenzoyl)-2-(hydroxymethyl)-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl 4-(2-bromo-5-methylbenzoyl)-2-(hydroxymethyl)-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1c2cc(C)c(C)cc2N(C(=O)c2cc(C)ccc2Br)CC1CO.
What is the InChIKey of ethyl 4-(2-bromo-5-methylbenzoyl)-2-(hydroxymethyl)-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is OTOLUJGQUAILDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O4/c1-5-29-22(28)25-16(12-26)11-24(19-9-14(3)15(4)10-20(19)25)21(27)17-8-13(2)6-7-18(17)23/h6-10,16,26H,5,11-12H2,1-4H3.
What are the key properties of ethyl 4-(2-bromo-5-methylbenzoyl)-2-(hydroxymethyl)-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate?
ethyl 4-(2-bromo-5-methylbenzoyl)-2-(hydroxymethyl)-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 461.36 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-5-methylbenzoyl)-2-(hydroxymethyl)-6,7-dimethyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 142945309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).