2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate

C19H17NO5 — CID 54104520

IUPAC2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)CC(=O)OCCc1ccccc1
InChIInChI=1S/C19H17NO5/c21-18(10-9-16-7-4-8-17(13-16)20(23)24)14-19(22)25-12-11-15-5-2-1-3-6-15/h1-10,13H,11-12,14H2
InChIKeyNCUMZUOVQFRFJG-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.35
Rot. Bonds8

About 2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate

2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate (PubChem CID 54104520) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate.

Molecular Properties

Compound Name2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate
PubChem CID54104520
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)CC(=O)OCCc1ccccc1
InChIInChI=1S/C19H17NO5/c21-18(10-9-16-7-4-8-17(13-16)20(23)24)14-19(22)25-12-11-15-5-2-1-3-6-15/h1-10,13H,11-12,14H2
InChIKeyNCUMZUOVQFRFJG-UHFFFAOYSA-N
XLogP3.35
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 71397058
N-benzyl-1-(3-nitrophenyl)methanimine oxide
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[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
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CID 692292
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CID 92896876
N-(2-benzylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4812357
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
1-nitro-3-[(Z)-3-phenylprop-1-enyl]benzene
CID 56955352
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2281810
(Z)-N-[2-(4-fluorophenyl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2287879

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate?
The IUPAC name of 2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate (CID 54104520) is 2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate.
What is the SMILES notation for 2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate?
The canonical SMILES for 2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate is O=C(C=Cc1cccc([N+](=O)[O-])c1)CC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate?
The InChIKey is NCUMZUOVQFRFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c21-18(10-9-16-7-4-8-17(13-16)20(23)24)14-19(22)25-12-11-15-5-2-1-3-6-15/h1-10,13H,11-12,14H2.
What are the key properties of 2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate?
2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate has a molecular weight of 339.35 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate is sourced from PubChem (CID 54104520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).