[4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate

C28H26N2O9 — CID 3279229

IUPAC[4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
SMILESCCOc1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C28H26N2O9/c1-2-37-23-16-10-21(11-17-23)29-26(32)4-3-5-27(33)38-18-25(31)19-8-14-24(15-9-19)39-28(34)20-6-12-22(13-7-20)30(35)36/h6-17H,2-5,18H2,1H3,(H,29,32)
InChIKeyUDYJYXCYVXOEQO-UHFFFAOYSA-N
MW534.52 g/mol
LogP4.75
Rot. Bonds13

About [4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate

[4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate (PubChem CID 3279229) has the molecular formula C28H26N2O9 and a molecular weight of 534.52 g/mol. Its IUPAC name is [4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
PubChem CID3279229
Molecular FormulaC28H26N2O9
Molecular Weight534.52 g/mol
Exact Mass534.16
IUPAC Name[4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
SMILESCCOc1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C28H26N2O9/c1-2-37-23-16-10-21(11-17-23)29-26(32)4-3-5-27(33)38-18-25(31)19-8-14-24(15-9-19)39-28(34)20-6-12-22(13-7-20)30(35)36/h6-17H,2-5,18H2,1H3,(H,29,32)
InChIKeyUDYJYXCYVXOEQO-UHFFFAOYSA-N
XLogP4.75
TPSA151.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate
CID 142721835
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-ethylphenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645364
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate
CID 2283989
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate
CID 2839550
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate
CID 4239483
[2-(3-methoxyphenyl)-2-oxoethyl] 5-(4-ethoxyanilino)-5-oxopentanoate
CID 4317711
N-(4-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
CID 9395370
propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 4501659
N-(4-ethoxyphenyl)-2-(4-nitrophenyl)acetamide
CID 1377182
[2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate
CID 3430720
N-(4-ethoxyphenyl)-N'-[(Z)-1-(4-nitrophenyl)ethylideneamino]butanediamide
CID 6067598

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate (CID 3279229) is [4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate is CCOc1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of [4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate?
The InChIKey is UDYJYXCYVXOEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O9/c1-2-37-23-16-10-21(11-17-23)29-26(32)4-3-5-27(33)38-18-25(31)19-8-14-24(15-9-19)39-28(34)20-6-12-22(13-7-20)30(35)36/h6-17H,2-5,18H2,1H3,(H,29,32).
What are the key properties of [4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate?
[4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate has a molecular weight of 534.52 g/mol, XLogP of 4.75, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 3279229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).