methyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate

C22H15ClN4O4 — CID 174616314

IUPACmethyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2N=[N+]=[N-])c1
InChIInChI=1S/C22H15ClN4O4/c1-31-22(30)15-6-2-4-13(10-15)20(28)18-9-8-17(12-19(18)26-27-24)25-21(29)14-5-3-7-16(23)11-14/h2-12H,1H3,(H,25,29)
InChIKeyOOJDINWPZVJUHM-UHFFFAOYSA-N
MW434.84 g/mol
LogP5.55
Rot. Bonds6

About methyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate

methyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate (PubChem CID 174616314) has the molecular formula C22H15ClN4O4 and a molecular weight of 434.84 g/mol. Its IUPAC name is methyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate
PubChem CID174616314
Molecular FormulaC22H15ClN4O4
Molecular Weight434.84 g/mol
Exact Mass434.08
IUPAC Namemethyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2N=[N+]=[N-])c1
InChIInChI=1S/C22H15ClN4O4/c1-31-22(30)15-6-2-4-13(10-15)20(28)18-9-8-17(12-19(18)26-27-24)25-21(29)14-5-3-7-16(23)11-14/h2-12H,1H3,(H,25,29)
InChIKeyOOJDINWPZVJUHM-UHFFFAOYSA-N
XLogP5.55
TPSA121.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.84
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[5-[(3-chlorobenzoyl)amino]-2-methylphenyl] 3-chlorobenzoate
CID 67213098
methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
2-methoxyethyl 4-[(3-chlorobenzoyl)amino]benzoate
CID 19169303
methyl 4-[(2-azidobenzoyl)amino]benzoate
CID 102433026
2-chloro-4-[(3-chlorobenzoyl)amino]benzoic acid
CID 28667452
methyl 3-(naphthalen-2-ylcarbamoyl)benzoate
CID 17232043
methyl 3-[[3-(2-methoxyethylcarbamoyl)benzoyl]amino]benzoate
CID 109052619
N-(3-acetamidophenyl)-3-chlorobenzamide
CID 669190
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
N-[4-[(3-chlorobenzoyl)amino]phenyl]-2,6-dimethoxybenzamide
CID 22775702

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate?
The IUPAC name of methyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate (CID 174616314) is methyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate.
What is the SMILES notation for methyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate?
The canonical SMILES for methyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate is COC(=O)c1cccc(C(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2N=[N+]=[N-])c1.
What is the InChIKey of methyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate?
The InChIKey is OOJDINWPZVJUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O4/c1-31-22(30)15-6-2-4-13(10-15)20(28)18-9-8-17(12-19(18)26-27-24)25-21(29)14-5-3-7-16(23)11-14/h2-12H,1H3,(H,25,29).
What are the key properties of methyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate?
methyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate has a molecular weight of 434.84 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-azido-4-[(3-chlorobenzoyl)amino]benzoyl]benzoate is sourced from PubChem (CID 174616314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).