[(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

C20H17NO5 — CID 135056228

IUPAC[(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C20H17NO5/c1-15(22)19(14-17-9-5-11-18(13-17)21(24)25)20(23)26-12-6-10-16-7-3-2-4-8-16/h2-11,13-14H,12H2,1H3/b10-6+,19-14-
InChIKeyFNAOWPNPUZRFNP-YECQTARSSA-N
MW351.36 g/mol
LogP3.82
Rot. Bonds7

About [(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

[(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate (PubChem CID 135056228) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
PubChem CID135056228
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name[(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)OC/C=C/c1ccccc1
InChIInChI=1S/C20H17NO5/c1-15(22)19(14-17-9-5-11-18(13-17)21(24)25)20(23)26-12-6-10-16-7-3-2-4-8-16/h2-11,13-14H,12H2,1H3/b10-6+,19-14-
InChIKeyFNAOWPNPUZRFNP-YECQTARSSA-N
XLogP3.82
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.82
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'}

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Related Compounds

2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 71397058
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
(2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid
CID 67915467
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 134918559
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
[2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 10455690
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500
methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
CID 59654824
propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 70607709
methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 11851255

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate (CID 135056228) is [(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate is CC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The InChIKey is FNAOWPNPUZRFNP-YECQTARSSA-N. The full InChI is InChI=1S/C20H17NO5/c1-15(22)19(14-17-9-5-11-18(13-17)21(24)25)20(23)26-12-6-10-16-7-3-2-4-8-16/h2-11,13-14H,12H2,1H3/b10-6+,19-14-.
What are the key properties of [(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
[(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate has a molecular weight of 351.36 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 135056228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).