2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide

C22H17ClFN3O4 — CID 26549686

IUPAC2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccccc1C(=O)NCCc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H17ClFN3O4/c23-19-13-16(27(30)31)9-10-17(19)22(29)26-20-4-2-1-3-18(20)21(28)25-12-11-14-5-7-15(24)8-6-14/h1-10,13H,11-12H2,(H,25,28)(H,26,29)
InChIKeySECMJGXFGNZXSN-UHFFFAOYSA-N
MW441.85 g/mol
LogP4.61
Rot. Bonds7

About 2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide

2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide (PubChem CID 26549686) has the molecular formula C22H17ClFN3O4 and a molecular weight of 441.85 g/mol. Its IUPAC name is 2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
PubChem CID26549686
Molecular FormulaC22H17ClFN3O4
Molecular Weight441.85 g/mol
Exact Mass441.09
IUPAC Name2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
SMILESO=C(Nc1ccccc1C(=O)NCCc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C22H17ClFN3O4/c23-19-13-16(27(30)31)9-10-17(19)22(29)26-20-4-2-1-3-18(20)21(28)25-12-11-14-5-7-15(24)8-6-14/h1-10,13H,11-12H2,(H,25,28)(H,26,29)
InChIKeySECMJGXFGNZXSN-UHFFFAOYSA-N
XLogP4.61
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 54.61
H-Bond Donors ≤ 52
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

2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
CID 29239537
2-chloro-4-nitro-N-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]benzamide
CID 36769210
2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 7916963
2-chloro-N-[1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112790959
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-chloro-N-[2-[3-(N-methylanilino)propylcarbamoyl]phenyl]-4-nitrobenzamide
CID 29239514
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
CID 24675881
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370
2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide
CID 55961225
2-benzamido-4-nitro-N-(2-phenylethyl)benzamide
CID 1267964
2-chloro-N-(2,4-difluorophenyl)-4-nitrobenzamide
CID 773721

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide (CID 26549686) is 2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide is O=C(Nc1ccccc1C(=O)NCCc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide?
The InChIKey is SECMJGXFGNZXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O4/c23-19-13-16(27(30)31)9-10-17(19)22(29)26-20-4-2-1-3-18(20)21(28)25-12-11-14-5-7-15(24)8-6-14/h1-10,13H,11-12H2,(H,25,28)(H,26,29).
What are the key properties of 2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide?
2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide has a molecular weight of 441.85 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 26549686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).