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

C33H29N3O4 — CID 23915961

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc3nc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)nc3c2)cc1
InChIInChI=1S/C33H29N3O4/c1-20-5-9-23(10-6-20)30-31(24-11-7-21(2)8-12-24)36-29-19-25(13-18-28(29)35-30)33(38)40-22(3)32(37)34-26-14-16-27(39-4)17-15-26/h5-19,22H,1-4H3,(H,34,37)
InChIKeyBTGQZZHNOVDPTN-UHFFFAOYSA-N
MW531.61 g/mol
LogP6.77
Rot. Bonds7

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

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate (PubChem CID 23915961) has the molecular formula C33H29N3O4 and a molecular weight of 531.61 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
PubChem CID23915961
Molecular FormulaC33H29N3O4
Molecular Weight531.61 g/mol
Exact Mass531.22
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc3nc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)nc3c2)cc1
InChIInChI=1S/C33H29N3O4/c1-20-5-9-23(10-6-20)30-31(24-11-7-21(2)8-12-24)36-29-19-25(13-18-28(29)35-30)33(38)40-22(3)32(37)34-26-14-16-27(39-4)17-15-26/h5-19,22H,1-4H3,(H,34,37)
InChIKeyBTGQZZHNOVDPTN-UHFFFAOYSA-N
XLogP6.77
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[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-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
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744687
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717162
[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 25035690
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656670
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23943862
[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744672
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717178

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate (CID 23915961) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate is COc1ccc(NC(=O)C(C)OC(=O)c2ccc3nc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)nc3c2)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
The InChIKey is BTGQZZHNOVDPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O4/c1-20-5-9-23(10-6-20)30-31(24-11-7-21(2)8-12-24)36-29-19-25(13-18-28(29)35-30)33(38)40-22(3)32(37)34-26-14-16-27(39-4)17-15-26/h5-19,22H,1-4H3,(H,34,37).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate has a molecular weight of 531.61 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 23915961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).