phenacyl 4-(4-nitroanilino)-4-oxobutanoate

C18H16N2O6 — CID 3818184

IUPACphenacyl 4-(4-nitroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O6/c21-16(13-4-2-1-3-5-13)12-26-18(23)11-10-17(22)19-14-6-8-15(9-7-14)20(24)25/h1-9H,10-12H2,(H,19,22)
InChIKeyPXXHQIOEPWWUNQ-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.74
Rot. Bonds8

About phenacyl 4-(4-nitroanilino)-4-oxobutanoate

phenacyl 4-(4-nitroanilino)-4-oxobutanoate (PubChem CID 3818184) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is phenacyl 4-(4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Namephenacyl 4-(4-nitroanilino)-4-oxobutanoate
PubChem CID3818184
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Namephenacyl 4-(4-nitroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O6/c21-16(13-4-2-1-3-5-13)12-26-18(23)11-10-17(22)19-14-6-8-15(9-7-14)20(24)25/h1-9H,10-12H2,(H,19,22)
InChIKeyPXXHQIOEPWWUNQ-UHFFFAOYSA-N
XLogP2.74
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-anilino-4-oxobutanoate
CID 4239483
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate
CID 2839550
(2-naphthalen-2-yl-2-oxoethyl) 4-(4-nitroanilino)-4-oxobutanoate
CID 2935824
[2-(4-nitrophenyl)-2-oxoethyl] 4-oxo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]anilino]butanoate
CID 3430720
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 3543719
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate
CID 7182360
phenacyl 4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 2268864
[2-(4-fluorophenyl)-2-oxoethyl] 4-(3-nitroanilino)-4-oxobutanoate
CID 2291760
[2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
CID 5239702

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-(4-nitroanilino)-4-oxobutanoate?
The IUPAC name of phenacyl 4-(4-nitroanilino)-4-oxobutanoate (CID 3818184) is phenacyl 4-(4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for phenacyl 4-(4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for phenacyl 4-(4-nitroanilino)-4-oxobutanoate is O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of phenacyl 4-(4-nitroanilino)-4-oxobutanoate?
The InChIKey is PXXHQIOEPWWUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c21-16(13-4-2-1-3-5-13)12-26-18(23)11-10-17(22)19-14-6-8-15(9-7-14)20(24)25/h1-9H,10-12H2,(H,19,22).
What are the key properties of phenacyl 4-(4-nitroanilino)-4-oxobutanoate?
phenacyl 4-(4-nitroanilino)-4-oxobutanoate has a molecular weight of 356.33 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-(4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 3818184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).