propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate

C17H15ClN2O5 — CID 19171818

IUPACpropyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O5/c1-2-8-25-17(22)11-4-3-5-13(9-11)19-16(21)14-7-6-12(18)10-15(14)20(23)24/h3-7,9-10H,2,8H2,1H3,(H,19,21)
InChIKeyOPQURHVMILRAMH-UHFFFAOYSA-N
MW362.77 g/mol
LogP4.07
Rot. Bonds6

About propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate

propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate (PubChem CID 19171818) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate
PubChem CID19171818
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Namepropyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O5/c1-2-8-25-17(22)11-4-3-5-13(9-11)19-16(21)14-7-6-12(18)10-15(14)20(23)24/h3-7,9-10H,2,8H2,1H3,(H,19,21)
InChIKeyOPQURHVMILRAMH-UHFFFAOYSA-N
XLogP4.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 54.07
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 2-[3-[(4-chloro-2-nitrobenzoyl)amino]phenoxy]acetate
CID 46401688
ethyl 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 769408
4-chloro-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1105898
4-chloro-2-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9293301
propyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4217875
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1106704
4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide
CID 3319431
4-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-2-nitrobenzamide
CID 38327882
ethyl 3-[(5-chloro-2-hydroxybenzoyl)amino]benzoate
CID 71508678
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286257
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 55553078
N-(4-butylphenyl)-4-chloro-2-nitrobenzamide
CID 3118662

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate?
The IUPAC name of propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate (CID 19171818) is propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate?
The canonical SMILES for propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate is CCCOC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate?
The InChIKey is OPQURHVMILRAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-2-8-25-17(22)11-4-3-5-13(9-11)19-16(21)14-7-6-12(18)10-15(14)20(23)24/h3-7,9-10H,2,8H2,1H3,(H,19,21).
What are the key properties of propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate?
propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate has a molecular weight of 362.77 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(4-chloro-2-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 19171818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).