ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate

C24H20ClN3O3 — CID 2319874

IUPACethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C24H20ClN3O3/c1-2-31-23(29)16-10-12-20(13-11-16)28-15-17-6-3-4-9-21(17)22(28)27-24(30)26-19-8-5-7-18(25)14-19/h3-14H,2,15H2,1H3,(H,26,30)
InChIKeySEJMMIXXQRFJRX-UHFFFAOYSA-N
MW433.90 g/mol
LogP5.52
Rot. Bonds4

About ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate

ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate (PubChem CID 2319874) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate
PubChem CID2319874
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Nameethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C24H20ClN3O3/c1-2-31-23(29)16-10-12-20(13-11-16)28-15-17-6-3-4-9-21(17)22(28)27-24(30)26-19-8-5-7-18(25)14-19/h3-14H,2,15H2,1H3,(H,26,30)
InChIKeySEJMMIXXQRFJRX-UHFFFAOYSA-N
XLogP5.52
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.90
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate (CID 2319874) is ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate is CCOC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate?
The InChIKey is SEJMMIXXQRFJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-2-31-23(29)16-10-12-20(13-11-16)28-15-17-6-3-4-9-21(17)22(28)27-24(30)26-19-8-5-7-18(25)14-19/h3-14H,2,15H2,1H3,(H,26,30).
What are the key properties of ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate?
ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate has a molecular weight of 433.90 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate is sourced from PubChem (CID 2319874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).