[2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate

C31H23BrN2O5 — CID 23831685

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
SMILESCOc1ccc(-c2nc3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H23BrN2O5/c1-37-24-12-5-20(6-13-24)29-30(21-7-14-25(38-2)15-8-21)34-27-17-22(9-16-26(27)33-29)31(36)39-18-28(35)19-3-10-23(32)11-4-19/h3-17H,18H2,1-2H3
InChIKeySIRVUWHRORGCKK-UHFFFAOYSA-N
MW583.44 g/mol
LogP6.78
Rot. Bonds8

About [2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate (PubChem CID 23831685) has the molecular formula C31H23BrN2O5 and a molecular weight of 583.44 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
PubChem CID23831685
Molecular FormulaC31H23BrN2O5
Molecular Weight583.44 g/mol
Exact Mass582.08
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
SMILESCOc1ccc(-c2nc3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H23BrN2O5/c1-37-24-12-5-20(6-13-24)29-30(21-7-14-25(38-2)15-8-21)34-27-17-22(9-16-26(27)33-29)31(36)39-18-28(35)19-3-10-23(32)11-4-19/h3-17H,18H2,1-2H3
InChIKeySIRVUWHRORGCKK-UHFFFAOYSA-N
XLogP6.78
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.44
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate with MolForge

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Related Compounds

[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate
CID 126188565
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23831468
[2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7442136
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365642
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133621
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657144
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803581
[2-(4-methylanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744301
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23802628
(2-oxo-2-pyridin-4-ylethyl) 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23831665
[2-oxo-2-(4-phenylphenyl)ethyl] 3-methoxybenzoate
CID 795003
[1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23971913

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate (CID 23831685) is [2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate is COc1ccc(-c2nc3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?
The InChIKey is SIRVUWHRORGCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrN2O5/c1-37-24-12-5-20(6-13-24)29-30(21-7-14-25(38-2)15-8-21)34-27-17-22(9-16-26(27)33-29)31(36)39-18-28(35)19-3-10-23(32)11-4-19/h3-17H,18H2,1-2H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate has a molecular weight of 583.44 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 23831685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).