ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate

C16H13FN2O5 — CID 26915534

IUPACethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13FN2O5/c1-2-24-16(21)11-7-10(8-14(9-11)19(22)23)15(20)18-13-5-3-12(17)4-6-13/h3-9H,2H2,1H3,(H,18,20)
InChIKeyIOMUXQMOXQNBAW-UHFFFAOYSA-N
MW332.29 g/mol
LogP3.16
Rot. Bonds5

About ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate

ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 26915534) has the molecular formula C16H13FN2O5 and a molecular weight of 332.29 g/mol. Its IUPAC name is ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
PubChem CID26915534
Molecular FormulaC16H13FN2O5
Molecular Weight332.29 g/mol
Exact Mass332.08
IUPAC Nameethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H13FN2O5/c1-2-24-16(21)11-7-10(8-14(9-11)19(22)23)15(20)18-13-5-3-12(17)4-6-13/h3-9H,2H2,1H3,(H,18,20)
InChIKeyIOMUXQMOXQNBAW-UHFFFAOYSA-N
XLogP3.16
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
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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Related Compounds

ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-[(2,5-difluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26360798
ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate
CID 46809534
ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
CID 55563824
ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
CID 26729054
ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate
CID 8701091
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26363152
ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 18290874
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate
CID 19169304

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate (CID 26915534) is ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2ccc(F)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is IOMUXQMOXQNBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O5/c1-2-24-16(21)11-7-10(8-14(9-11)19(22)23)15(20)18-13-5-3-12(17)4-6-13/h3-9H,2H2,1H3,(H,18,20).
What are the key properties of ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 332.29 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 26915534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).