[2-(4-nitrophenyl)-2-oxoethyl] 3-phenylpropanoate

C17H15NO5 — CID 568851

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO5/c19-16(14-7-9-15(10-8-14)18(21)22)12-23-17(20)11-6-13-4-2-1-3-5-13/h1-5,7-10H,6,11-12H2
InChIKeyGTWBRKGVDSGPPK-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.95
Rot. Bonds7

About [2-(4-nitrophenyl)-2-oxoethyl] 3-phenylpropanoate

[2-(4-nitrophenyl)-2-oxoethyl] 3-phenylpropanoate (PubChem CID 568851) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 3-phenylpropanoate
PubChem CID568851
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO5/c19-16(14-7-9-15(10-8-14)18(21)22)12-23-17(20)11-6-13-4-2-1-3-5-13/h1-5,7-10H,6,11-12H2
InChIKeyGTWBRKGVDSGPPK-UHFFFAOYSA-N
XLogP2.95
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-phenylpropanoate (CID 568851) is [2-(4-nitrophenyl)-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 3-phenylpropanoate is O=C(CCc1ccccc1)OCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is GTWBRKGVDSGPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c19-16(14-7-9-15(10-8-14)18(21)22)12-23-17(20)11-6-13-4-2-1-3-5-13/h1-5,7-10H,6,11-12H2.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 3-phenylpropanoate?
[2-(4-nitrophenyl)-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 313.31 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 3-phenylpropanoate is sourced from PubChem (CID 568851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).