ethyl 4-nitro-2,5-diphenylbenzoate

C21H17NO4 — CID 164670587

IUPACethyl 4-nitro-2,5-diphenylbenzoate
SMILESCCOC(=O)c1cc(-c2ccccc2)c([N+](=O)[O-])cc1-c1ccccc1
InChIInChI=1S/C21H17NO4/c1-2-26-21(23)19-13-18(16-11-7-4-8-12-16)20(22(24)25)14-17(19)15-9-5-3-6-10-15/h3-14H,2H2,1H3
InChIKeyXMOSREOPRRMZBH-UHFFFAOYSA-N
MW347.37 g/mol
LogP5.11
Rot. Bonds5

About ethyl 4-nitro-2,5-diphenylbenzoate

ethyl 4-nitro-2,5-diphenylbenzoate (PubChem CID 164670587) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl 4-nitro-2,5-diphenylbenzoate.

Molecular Properties

Compound Nameethyl 4-nitro-2,5-diphenylbenzoate
PubChem CID164670587
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Nameethyl 4-nitro-2,5-diphenylbenzoate
SMILESCCOC(=O)c1cc(-c2ccccc2)c([N+](=O)[O-])cc1-c1ccccc1
InChIInChI=1S/C21H17NO4/c1-2-26-21(23)19-13-18(16-11-7-4-8-12-16)20(22(24)25)14-17(19)15-9-5-3-6-10-15/h3-14H,2H2,1H3
InChIKeyXMOSREOPRRMZBH-UHFFFAOYSA-N
XLogP5.11
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.37
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitro-2,5-diphenylbenzoate?
The IUPAC name of ethyl 4-nitro-2,5-diphenylbenzoate (CID 164670587) is ethyl 4-nitro-2,5-diphenylbenzoate.
What is the SMILES notation for ethyl 4-nitro-2,5-diphenylbenzoate?
The canonical SMILES for ethyl 4-nitro-2,5-diphenylbenzoate is CCOC(=O)c1cc(-c2ccccc2)c([N+](=O)[O-])cc1-c1ccccc1.
What is the InChIKey of ethyl 4-nitro-2,5-diphenylbenzoate?
The InChIKey is XMOSREOPRRMZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-2-26-21(23)19-13-18(16-11-7-4-8-12-16)20(22(24)25)14-17(19)15-9-5-3-6-10-15/h3-14H,2H2,1H3.
What are the key properties of ethyl 4-nitro-2,5-diphenylbenzoate?
ethyl 4-nitro-2,5-diphenylbenzoate has a molecular weight of 347.37 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitro-2,5-diphenylbenzoate is sourced from PubChem (CID 164670587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).