ethyl 4-[[C-(2-chlorophenyl)-N-(4-ethoxycarbonylphenyl)carbonimidoyl]amino]benzoate

C25H23ClN2O4 — CID 15734501

IUPACethyl 4-[[C-(2-chlorophenyl)-N-(4-ethoxycarbonylphenyl)carbonimidoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C(/Nc2ccc(C(=O)OCC)cc2)c2ccccc2Cl)cc1
InChIInChI=1S/C25H23ClN2O4/c1-3-31-24(29)17-9-13-19(14-10-17)27-23(21-7-5-6-8-22(21)26)28-20-15-11-18(12-16-20)25(30)32-4-2/h5-16H,3-4H2,1-2H3,(H,27,28)
InChIKeyRCBLMNOZPCXJRL-UHFFFAOYSA-N
MW450.92 g/mol
LogP5.88
Rot. Bonds7

About ethyl 4-[[C-(2-chlorophenyl)-N-(4-ethoxycarbonylphenyl)carbonimidoyl]amino]benzoate

ethyl 4-[[C-(2-chlorophenyl)-N-(4-ethoxycarbonylphenyl)carbonimidoyl]amino]benzoate (PubChem CID 15734501) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is ethyl 4-[[C-(2-chlorophenyl)-N-(4-ethoxycarbonylphenyl)carbonimidoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[C-(2-chlorophenyl)-N-(4-ethoxycarbonylphenyl)carbonimidoyl]amino]benzoate
PubChem CID15734501
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Nameethyl 4-[[C-(2-chlorophenyl)-N-(4-ethoxycarbonylphenyl)carbonimidoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C(/Nc2ccc(C(=O)OCC)cc2)c2ccccc2Cl)cc1
InChIInChI=1S/C25H23ClN2O4/c1-3-31-24(29)17-9-13-19(14-10-17)27-23(21-7-5-6-8-22(21)26)28-20-15-11-18(12-16-20)25(30)32-4-2/h5-16H,3-4H2,1-2H3,(H,27,28)
InChIKeyRCBLMNOZPCXJRL-UHFFFAOYSA-N
XLogP5.88
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-[(2-methylsulfonylbenzoyl)amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[C-(2-chlorophenyl)-N-(4-ethoxycarbonylphenyl)carbonimidoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[C-(2-chlorophenyl)-N-(4-ethoxycarbonylphenyl)carbonimidoyl]amino]benzoate (CID 15734501) is ethyl 4-[[C-(2-chlorophenyl)-N-(4-ethoxycarbonylphenyl)carbonimidoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[C-(2-chlorophenyl)-N-(4-ethoxycarbonylphenyl)carbonimidoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[C-(2-chlorophenyl)-N-(4-ethoxycarbonylphenyl)carbonimidoyl]amino]benzoate is CCOC(=O)c1ccc(/N=C(/Nc2ccc(C(=O)OCC)cc2)c2ccccc2Cl)cc1.
What is the InChIKey of ethyl 4-[[C-(2-chlorophenyl)-N-(4-ethoxycarbonylphenyl)carbonimidoyl]amino]benzoate?
The InChIKey is RCBLMNOZPCXJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-3-31-24(29)17-9-13-19(14-10-17)27-23(21-7-5-6-8-22(21)26)28-20-15-11-18(12-16-20)25(30)32-4-2/h5-16H,3-4H2,1-2H3,(H,27,28).
What are the key properties of ethyl 4-[[C-(2-chlorophenyl)-N-(4-ethoxycarbonylphenyl)carbonimidoyl]amino]benzoate?
ethyl 4-[[C-(2-chlorophenyl)-N-(4-ethoxycarbonylphenyl)carbonimidoyl]amino]benzoate has a molecular weight of 450.92 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[C-(2-chlorophenyl)-N-(4-ethoxycarbonylphenyl)carbonimidoyl]amino]benzoate is sourced from PubChem (CID 15734501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).