phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

C22H15ClN2O6 — CID 46794880

IUPACphenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C22H15ClN2O6/c23-18-12-15(25(29)30)10-11-16(18)21(27)24-19-9-5-4-8-17(19)22(28)31-13-20(26)14-6-2-1-3-7-14/h1-12H,13H2,(H,24,27)
InChIKeyYBEDLISETMCYCB-UHFFFAOYSA-N
MW438.82 g/mol
LogP4.54
Rot. Bonds7

About phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate

phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (PubChem CID 46794880) has the molecular formula C22H15ClN2O6 and a molecular weight of 438.82 g/mol. Its IUPAC name is phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namephenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
PubChem CID46794880
Molecular FormulaC22H15ClN2O6
Molecular Weight438.82 g/mol
Exact Mass438.06
IUPAC Namephenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
SMILESO=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C22H15ClN2O6/c23-18-12-15(25(29)30)10-11-16(18)21(27)24-19-9-5-4-8-17(19)22(28)31-13-20(26)14-6-2-1-3-7-14/h1-12H,13H2,(H,24,27)
InChIKeyYBEDLISETMCYCB-UHFFFAOYSA-N
XLogP4.54
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.82
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-difluorophenyl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 42973277
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31393905
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-nitrobenzoyl)amino]benzoate
CID 23934195
[2-(cyclopropylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794872
(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 18291785
(3-fluorophenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 43012370
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 31056624
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
CID 24675881
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1106704
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1216559

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The IUPAC name of phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate (CID 46794880) is phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is O=C(COC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
The InChIKey is YBEDLISETMCYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O6/c23-18-12-15(25(29)30)10-11-16(18)21(27)24-19-9-5-4-8-17(19)22(28)31-13-20(26)14-6-2-1-3-7-14/h1-12H,13H2,(H,24,27).
What are the key properties of phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate?
phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate has a molecular weight of 438.82 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 46794880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).