2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

C19H17NO5 — CID 71397058

IUPAC2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)OCCc1ccccc1
InChIInChI=1S/C19H17NO5/c1-14(21)18(13-16-8-5-9-17(12-16)20(23)24)19(22)25-11-10-15-6-3-2-4-7-15/h2-9,12-13H,10-11H2,1H3
InChIKeyNMYXYYJBJVESLU-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.35
Rot. Bonds7

About 2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate (PubChem CID 71397058) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
PubChem CID71397058
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)OCCc1ccccc1
InChIInChI=1S/C19H17NO5/c1-14(21)18(13-16-8-5-9-17(12-16)20(23)24)19(22)25-11-10-15-6-3-2-4-7-15/h2-9,12-13H,10-11H2,1H3
InChIKeyNMYXYYJBJVESLU-UHFFFAOYSA-N
XLogP3.35
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
[(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 135056228
2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate
CID 54104520
(2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid
CID 67915467
[2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 10455690
propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 70607709
2-methoxyethyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 6211746
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate
CID 24767611
(2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide
CID 7912090
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 134918559

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of 2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate (CID 71397058) is 2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for 2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate is CC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The InChIKey is NMYXYYJBJVESLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-14(21)18(13-16-8-5-9-17(12-16)20(23)24)19(22)25-11-10-15-6-3-2-4-7-15/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate has a molecular weight of 339.35 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 71397058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).