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

C32H26ClN3O5 — CID 23773819

IUPAC[1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
SMILESCOc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4cccc(Cl)c4)cc3nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H26ClN3O5/c1-19(31(37)34-24-6-4-5-23(33)18-24)41-32(38)22-11-16-27-28(17-22)36-30(21-9-14-26(40-3)15-10-21)29(35-27)20-7-12-25(39-2)13-8-20/h4-19H,1-3H3,(H,34,37)
InChIKeyDYGGAHNFHOBQDK-UHFFFAOYSA-N
MW568.03 g/mol
LogP6.82
Rot. Bonds8

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

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate (PubChem CID 23773819) has the molecular formula C32H26ClN3O5 and a molecular weight of 568.03 g/mol. Its IUPAC name is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
PubChem CID23773819
Molecular FormulaC32H26ClN3O5
Molecular Weight568.03 g/mol
Exact Mass567.16
IUPAC Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
SMILESCOc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4cccc(Cl)c4)cc3nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H26ClN3O5/c1-19(31(37)34-24-6-4-5-23(33)18-24)41-32(38)22-11-16-27-28(17-22)36-30(21-9-14-26(40-3)15-10-21)29(35-27)20-7-12-25(39-2)13-8-20/h4-19H,1-3H3,(H,34,37)
InChIKeyDYGGAHNFHOBQDK-UHFFFAOYSA-N
XLogP6.82
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.03
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23915961
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23887917
[1-(2-bromoanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23971913
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744689
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744687
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23943862
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7486872
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7210641
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959139
[1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23831769

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?
The IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate (CID 23773819) is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate.
What is the SMILES notation for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?
The canonical SMILES for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate is COc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4cccc(Cl)c4)cc3nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?
The InChIKey is DYGGAHNFHOBQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN3O5/c1-19(31(37)34-24-6-4-5-23(33)18-24)41-32(38)22-11-16-27-28(17-22)36-30(21-9-14-26(40-3)15-10-21)29(35-27)20-7-12-25(39-2)13-8-20/h4-19H,1-3H3,(H,34,37).
What are the key properties of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate?
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate has a molecular weight of 568.03 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 23773819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).