methyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate

C17H11Cl2NO3 — CID 58796815

IUPACmethyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate
SMILESCOC(=O)C1=NC(C(=O)c2ccc(Cl)cc2Cl)c2ccccc21
InChIInChI=1S/C17H11Cl2NO3/c1-23-17(22)15-11-5-3-2-4-10(11)14(20-15)16(21)12-7-6-9(18)8-13(12)19/h2-8,14H,1H3
InChIKeyPRBOWNLFYPWQGI-UHFFFAOYSA-N
MW348.19 g/mol
LogP3.89
Rot. Bonds3

About methyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate

methyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate (PubChem CID 58796815) has the molecular formula C17H11Cl2NO3 and a molecular weight of 348.19 g/mol. Its IUPAC name is methyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate
PubChem CID58796815
Molecular FormulaC17H11Cl2NO3
Molecular Weight348.19 g/mol
Exact Mass347.01
IUPAC Namemethyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate
SMILESCOC(=O)C1=NC(C(=O)c2ccc(Cl)cc2Cl)c2ccccc21
InChIInChI=1S/C17H11Cl2NO3/c1-23-17(22)15-11-5-3-2-4-10(11)14(20-15)16(21)12-7-6-9(18)8-13(12)19/h2-8,14H,1H3
InChIKeyPRBOWNLFYPWQGI-UHFFFAOYSA-N
XLogP3.89
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate 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 methyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate?
The IUPAC name of methyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate (CID 58796815) is methyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate?
The canonical SMILES for methyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate is COC(=O)C1=NC(C(=O)c2ccc(Cl)cc2Cl)c2ccccc21.
What is the InChIKey of methyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate?
The InChIKey is PRBOWNLFYPWQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO3/c1-23-17(22)15-11-5-3-2-4-10(11)14(20-15)16(21)12-7-6-9(18)8-13(12)19/h2-8,14H,1H3.
What are the key properties of methyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate?
methyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate has a molecular weight of 348.19 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dichlorobenzoyl)-3H-isoindole-1-carboxylate is sourced from PubChem (CID 58796815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).