[1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate

C32H26BrN3O5 — CID 23971913

IUPAC[1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
SMILESCOc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4ccccc4Br)cc3nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H26BrN3O5/c1-19(31(37)36-26-7-5-4-6-25(26)33)41-32(38)22-12-17-27-28(18-22)35-30(21-10-15-24(40-3)16-11-21)29(34-27)20-8-13-23(39-2)14-9-20/h4-19H,1-3H3,(H,36,37)
InChIKeyHJKAJMVZULIAHB-UHFFFAOYSA-N
MW612.48 g/mol
LogP6.93
Rot. Bonds8

About [1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate

[1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate (PubChem CID 23971913) has the molecular formula C32H26BrN3O5 and a molecular weight of 612.48 g/mol. Its IUPAC name is [1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
PubChem CID23971913
Molecular FormulaC32H26BrN3O5
Molecular Weight612.48 g/mol
Exact Mass611.11
IUPAC Name[1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
SMILESCOc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4ccccc4Br)cc3nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H26BrN3O5/c1-19(31(37)36-26-7-5-4-6-25(26)33)41-32(38)22-12-17-27-28(18-22)35-30(21-10-15-24(40-3)16-11-21)29(34-27)20-8-13-23(39-2)14-9-20/h4-19H,1-3H3,(H,36,37)
InChIKeyHJKAJMVZULIAHB-UHFFFAOYSA-N
XLogP6.93
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.48
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate with MolForge

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Related Compounds

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23915961
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744687
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23887917
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23773819
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23887910
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744689
[1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391717
[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23943878
[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23943977
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23999781
N-(2-bromophenyl)-4-methoxybenzamide
CID 5176555
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709562

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?
The IUPAC name of [1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate (CID 23971913) is [1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate.
What is the SMILES notation for [1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?
The canonical SMILES for [1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate is COc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4ccccc4Br)cc3nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of [1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?
The InChIKey is HJKAJMVZULIAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrN3O5/c1-19(31(37)36-26-7-5-4-6-25(26)33)41-32(38)22-12-17-27-28(18-22)35-30(21-10-15-24(40-3)16-11-21)29(34-27)20-8-13-23(39-2)14-9-20/h4-19H,1-3H3,(H,36,37).
What are the key properties of [1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?
[1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate has a molecular weight of 612.48 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 23971913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).