4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide

C22H19ClN2O4 — CID 60517936

IUPAC4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19ClN2O4/c23-18-8-11-20(21(14-18)25(27)28)22(26)24-13-12-16-6-9-19(10-7-16)29-15-17-4-2-1-3-5-17/h1-11,14H,12-13,15H2,(H,24,26)
InChIKeyLJYRBANVPWLAQJ-UHFFFAOYSA-N
MW410.86 g/mol
LogP4.80
Rot. Bonds8

About 4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide

4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide (PubChem CID 60517936) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
PubChem CID60517936
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19ClN2O4/c23-18-8-11-20(21(14-18)25(27)28)22(26)24-13-12-16-6-9-19(10-7-16)29-15-17-4-2-1-3-5-17/h1-11,14H,12-13,15H2,(H,24,26)
InChIKeyLJYRBANVPWLAQJ-UHFFFAOYSA-N
XLogP4.80
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.80
H-Bond Donors ≤ 51
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

4-chloro-2-nitro-N-(4-phenylmethoxyphenyl)benzamide
CID 1105902
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 55749777
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 2715233
2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
CID 87698415
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 1122066
4-chloro-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-2-nitrobenzamide
CID 55736753
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-2-nitrobenzamide
CID 42006811
2-phenyl-N-(2-phenylethyl)-5-phenylmethoxybenzamide
CID 16663785
3-nitro-N-[2-oxo-2-[2-(4-phenylmethoxyphenyl)ethylamino]ethyl]benzamide
CID 55847377
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide (CID 60517936) is 4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide is O=C(NCCc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide?
The InChIKey is LJYRBANVPWLAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c23-18-8-11-20(21(14-18)25(27)28)22(26)24-13-12-16-6-9-19(10-7-16)29-15-17-4-2-1-3-5-17/h1-11,14H,12-13,15H2,(H,24,26).
What are the key properties of 4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide?
4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide has a molecular weight of 410.86 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 60517936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).