[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate

C34H31N3O3 — CID 23832000

IUPAC[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C34H31N3O3/c1-4-30(33(38)35-27-18-15-23(16-19-27)22(2)3)40-34(39)26-17-20-28-29(21-26)37-32(25-13-9-6-10-14-25)31(36-28)24-11-7-5-8-12-24/h5-22,30H,4H2,1-3H3,(H,35,38)
InChIKeyDTGVOVACDYIMIJ-UHFFFAOYSA-N
MW529.64 g/mol
LogP7.66
Rot. Bonds8

About [1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate

[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate (PubChem CID 23832000) has the molecular formula C34H31N3O3 and a molecular weight of 529.64 g/mol. Its IUPAC name is [1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
PubChem CID23832000
Molecular FormulaC34H31N3O3
Molecular Weight529.64 g/mol
Exact Mass529.24
IUPAC Name[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C34H31N3O3/c1-4-30(33(38)35-27-18-15-23(16-19-27)22(2)3)40-34(39)26-17-20-28-29(21-26)37-32(25-13-9-6-10-14-25)31(36-28)24-11-7-5-8-12-24/h5-22,30H,4H2,1-3H3,(H,35,38)
InChIKeyDTGVOVACDYIMIJ-UHFFFAOYSA-N
XLogP7.66
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate with MolForge

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Related Compounds

[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23832104
[1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23888200
[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 25035690
[1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23972188
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23887910
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23915961
4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid
CID 23745029
[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23943878
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23916326
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23887917
[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23943977
[1-oxo-1-(N-phenylanilino)propan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23888111

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?
The IUPAC name of [1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate (CID 23832000) is [1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?
The canonical SMILES for [1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate is CCC(OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of [1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?
The InChIKey is DTGVOVACDYIMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O3/c1-4-30(33(38)35-27-18-15-23(16-19-27)22(2)3)40-34(39)26-17-20-28-29(21-26)37-32(25-13-9-6-10-14-25)31(36-28)24-11-7-5-8-12-24/h5-22,30H,4H2,1-3H3,(H,35,38).
What are the key properties of [1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?
[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate is sourced from PubChem (CID 23832000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).