[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate

C33H28ClN3O4 — CID 23744689

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)nc2c1
InChIInChI=1S/C33H28ClN3O4/c1-19-5-9-22(10-6-19)30-31(23-11-7-20(2)8-12-23)36-27-17-24(13-15-26(27)35-30)33(39)41-21(3)32(38)37-28-18-25(34)14-16-29(28)40-4/h5-18,21H,1-4H3,(H,37,38)
InChIKeyJJSQVWGUHUKOJX-UHFFFAOYSA-N
MW566.06 g/mol
LogP7.43
Rot. Bonds7

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate (PubChem CID 23744689) has the molecular formula C33H28ClN3O4 and a molecular weight of 566.06 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
PubChem CID23744689
Molecular FormulaC33H28ClN3O4
Molecular Weight566.06 g/mol
Exact Mass565.18
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)nc2c1
InChIInChI=1S/C33H28ClN3O4/c1-19-5-9-22(10-6-19)30-31(23-11-7-20(2)8-12-23)36-27-17-24(13-15-26(27)35-30)33(39)41-21(3)32(38)37-28-18-25(34)14-16-29(28)40-4/h5-18,21H,1-4H3,(H,37,38)
InChIKeyJJSQVWGUHUKOJX-UHFFFAOYSA-N
XLogP7.43
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.06
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate with MolForge

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Related Compounds

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744687
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23915961
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23773819
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23943861
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 55320034
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391508
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate (CID 23744689) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate is COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)nc2c1.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The InChIKey is JJSQVWGUHUKOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN3O4/c1-19-5-9-22(10-6-19)30-31(23-11-7-20(2)8-12-23)36-27-17-24(13-15-26(27)35-30)33(39)41-21(3)32(38)37-28-18-25(34)14-16-29(28)40-4/h5-18,21H,1-4H3,(H,37,38).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate has a molecular weight of 566.06 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 23744689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).