ethyl 4-nitro-2-phenyl-5-pyridin-3-ylbenzoate

C20H16N2O4 — CID 164670596

IUPACethyl 4-nitro-2-phenyl-5-pyridin-3-ylbenzoate
SMILESCCOC(=O)c1cc(-c2cccnc2)c([N+](=O)[O-])cc1-c1ccccc1
InChIInChI=1S/C20H16N2O4/c1-2-26-20(23)18-11-17(15-9-6-10-21-13-15)19(22(24)25)12-16(18)14-7-4-3-5-8-14/h3-13H,2H2,1H3
InChIKeyKRFYROASTAVVEG-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.50
Rot. Bonds5

About ethyl 4-nitro-2-phenyl-5-pyridin-3-ylbenzoate

ethyl 4-nitro-2-phenyl-5-pyridin-3-ylbenzoate (PubChem CID 164670596) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is ethyl 4-nitro-2-phenyl-5-pyridin-3-ylbenzoate.

Molecular Properties

Compound Nameethyl 4-nitro-2-phenyl-5-pyridin-3-ylbenzoate
PubChem CID164670596
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Nameethyl 4-nitro-2-phenyl-5-pyridin-3-ylbenzoate
SMILESCCOC(=O)c1cc(-c2cccnc2)c([N+](=O)[O-])cc1-c1ccccc1
InChIInChI=1S/C20H16N2O4/c1-2-26-20(23)18-11-17(15-9-6-10-21-13-15)19(22(24)25)12-16(18)14-7-4-3-5-8-14/h3-13H,2H2,1H3
InChIKeyKRFYROASTAVVEG-UHFFFAOYSA-N
XLogP4.50
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.50
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 ethyl 4-nitro-2-phenyl-5-pyridin-3-ylbenzoate?
The IUPAC name of ethyl 4-nitro-2-phenyl-5-pyridin-3-ylbenzoate (CID 164670596) is ethyl 4-nitro-2-phenyl-5-pyridin-3-ylbenzoate.
What is the SMILES notation for ethyl 4-nitro-2-phenyl-5-pyridin-3-ylbenzoate?
The canonical SMILES for ethyl 4-nitro-2-phenyl-5-pyridin-3-ylbenzoate is CCOC(=O)c1cc(-c2cccnc2)c([N+](=O)[O-])cc1-c1ccccc1.
What is the InChIKey of ethyl 4-nitro-2-phenyl-5-pyridin-3-ylbenzoate?
The InChIKey is KRFYROASTAVVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-2-26-20(23)18-11-17(15-9-6-10-21-13-15)19(22(24)25)12-16(18)14-7-4-3-5-8-14/h3-13H,2H2,1H3.
What are the key properties of ethyl 4-nitro-2-phenyl-5-pyridin-3-ylbenzoate?
ethyl 4-nitro-2-phenyl-5-pyridin-3-ylbenzoate has a molecular weight of 348.36 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitro-2-phenyl-5-pyridin-3-ylbenzoate is sourced from PubChem (CID 164670596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).