N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide

C22H17ClFN3O5 — CID 43877935

IUPACN-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide
SMILESCC(Oc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C22H17ClFN3O5/c1-13(32-20-8-3-2-7-19(20)27(30)31)21(28)25-15-6-4-5-14(11-15)22(29)26-16-9-10-18(24)17(23)12-16/h2-13H,1H3,(H,25,28)(H,26,29)
InChIKeyXLOZLHZHNJLVCY-UHFFFAOYSA-N
MW457.85 g/mol
LogP5.05
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide

N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide (PubChem CID 43877935) has the molecular formula C22H17ClFN3O5 and a molecular weight of 457.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide
PubChem CID43877935
Molecular FormulaC22H17ClFN3O5
Molecular Weight457.85 g/mol
Exact Mass457.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide
SMILESCC(Oc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C22H17ClFN3O5/c1-13(32-20-8-3-2-7-19(20)27(30)31)21(28)25-15-6-4-5-14(11-15)22(29)26-16-9-10-18(24)17(23)12-16/h2-13H,1H3,(H,25,28)(H,26,29)
InChIKeyXLOZLHZHNJLVCY-UHFFFAOYSA-N
XLogP5.05
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.85
LogP ≤ 55.05
H-Bond Donors ≤ 52
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

3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-(3-chloro-4-fluorophenyl)benzamide
CID 43877946
3-[2-(2-nitrophenoxy)propanoylamino]-N-(1-phenylethyl)benzamide
CID 43877823
N-[4-[2-(2-nitrophenoxy)propanoylamino]phenyl]benzamide
CID 17235413
N-(4-chlorophenyl)-2-(2-nitrophenoxy)propanamide
CID 4943658
N-(3-chloro-4-fluorophenyl)-3-[2-(2,5-dimethylphenoxy)propanoylamino]benzamide
CID 43877930
N-(3-chloro-4-fluorophenyl)-3-[2-(4-methylphenoxy)propanoylamino]benzamide
CID 43877922
(2R)-N-(4-fluorophenyl)-2-(2-nitrophenoxy)propanamide
CID 7503743
(2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 7819322
N-(4-acetamidophenyl)-2-(2-nitrophenoxy)propanamide
CID 4810380
(2R)-N-(3,4-dimethylphenyl)-2-(2-nitrophenoxy)propanamide
CID 9205295
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26167245
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384234

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide (CID 43877935) is N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide is CC(Oc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide?
The InChIKey is XLOZLHZHNJLVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O5/c1-13(32-20-8-3-2-7-19(20)27(30)31)21(28)25-15-6-4-5-14(11-15)22(29)26-16-9-10-18(24)17(23)12-16/h2-13H,1H3,(H,25,28)(H,26,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide?
N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide has a molecular weight of 457.85 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[2-(2-nitrophenoxy)propanoylamino]benzamide is sourced from PubChem (CID 43877935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).