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

C32H26ClN3O3 — CID 23744687

IUPAC[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4ccccc4Cl)cc3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C32H26ClN3O3/c1-19-8-12-22(13-9-19)29-30(23-14-10-20(2)11-15-23)35-28-18-24(16-17-27(28)34-29)32(38)39-21(3)31(37)36-26-7-5-4-6-25(26)33/h4-18,21H,1-3H3,(H,36,37)
InChIKeyUNTGQSLORZVMBT-UHFFFAOYSA-N
MW536.03 g/mol
LogP7.42
Rot. Bonds6

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

[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate (PubChem CID 23744687) has the molecular formula C32H26ClN3O3 and a molecular weight of 536.03 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
PubChem CID23744687
Molecular FormulaC32H26ClN3O3
Molecular Weight536.03 g/mol
Exact Mass535.17
IUPAC Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4ccccc4Cl)cc3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C32H26ClN3O3/c1-19-8-12-22(13-9-19)29-30(23-14-10-20(2)11-15-23)35-28-18-24(16-17-27(28)34-29)32(38)39-21(3)31(37)36-26-7-5-4-6-25(26)33/h4-18,21H,1-3H3,(H,36,37)
InChIKeyUNTGQSLORZVMBT-UHFFFAOYSA-N
XLogP7.42
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744689
[1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23971913
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23915961
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23887910
[1-(2-methylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391717
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391508
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41197855
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23773819
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717075
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 4249585
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 95325839
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23887959

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate (CID 23744687) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate.
What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate is Cc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4ccccc4Cl)cc3nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The InChIKey is UNTGQSLORZVMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN3O3/c1-19-8-12-22(13-9-19)29-30(23-14-10-20(2)11-15-23)35-28-18-24(16-17-27(28)34-29)32(38)39-21(3)31(37)36-26-7-5-4-6-25(26)33/h4-18,21H,1-3H3,(H,36,37).
What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate has a molecular weight of 536.03 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 23744687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).