[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate

C25H30N2O6 — CID 4969587

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
SMILESCCCCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H30N2O6/c1-4-5-6-7-19-8-10-20(11-9-19)23(28)12-13-25(30)33-16-24(29)26-21-14-17(2)18(3)15-22(21)27(31)32/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H,26,29)
InChIKeyBYHPAMANVXFJGX-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.09
Rot. Bonds12

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate (PubChem CID 4969587) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
PubChem CID4969587
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
SMILESCCCCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H30N2O6/c1-4-5-6-7-19-8-10-20(11-9-19)23(28)12-13-25(30)33-16-24(29)26-21-14-17(2)18(3)15-22(21)27(31)32/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H,26,29)
InChIKeyBYHPAMANVXFJGX-UHFFFAOYSA-N
XLogP5.09
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750973
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981
[2-(4-ethylanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198194
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326953
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 42981679
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 4315208
[2-(carbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198067
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227164
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 4298194
[2-(ethylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198076
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate (CID 4969587) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate is CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The InChIKey is BYHPAMANVXFJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-4-5-6-7-19-8-10-20(11-9-19)23(28)12-13-25(30)33-16-24(29)26-21-14-17(2)18(3)15-22(21)27(31)32/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H,26,29).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate has a molecular weight of 454.52 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate is sourced from PubChem (CID 4969587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).