3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate

C19H20N2O5 — CID 4934328

IUPAC3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O5/c22-18(20-16-8-10-17(11-9-16)21(24)25)12-13-19(23)26-14-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-14H2,(H,20,22)
InChIKeyRGODNYVFCAVZDL-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.49
Rot. Bonds9

About 3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate

3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate (PubChem CID 4934328) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
PubChem CID4934328
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O5/c22-18(20-16-8-10-17(11-9-16)21(24)25)12-13-19(23)26-14-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-14H2,(H,20,22)
InChIKeyRGODNYVFCAVZDL-UHFFFAOYSA-N
XLogP3.49
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
3-phenylpropyl 4-(4-benzamidoanilino)-4-oxobutanoate
CID 17235392
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4934944
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286
3-phenylpropyl 5-(4-cyanoanilino)-5-oxopentanoate
CID 4923695
3-phenylpropyl 4-[4-(tert-butylcarbamoyl)anilino]-4-oxobutanoate
CID 17199503
3-phenylpropyl 4-[4-[benzyl(methyl)sulfamoyl]anilino]-4-oxobutanoate
CID 4934226
3-phenylpropyl 4-oxo-4-[3-(phenylcarbamoyl)anilino]butanoate
CID 54781205
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanoate
CID 4934433

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate (CID 4934328) is 3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate is O=C(CCC(=O)OCCCc1ccccc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate?
The InChIKey is RGODNYVFCAVZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c22-18(20-16-8-10-17(11-9-16)21(24)25)12-13-19(23)26-14-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-14H2,(H,20,22).
What are the key properties of 3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate?
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate has a molecular weight of 356.38 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 4934328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).