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

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Related Compounds

(2-methoxycarbonylphenyl) 2,4-dichlorobenzoate
CID 837741
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4-dichlorophenyl)methanone
CID 66396102
2,4-dichlorobenzoyl chloride;9H-fluoren-9-amine
CID 159487162
methyl 5-chloro-2-trimethylsilylbenzoate
CID 175229635
methyl 4-chloro-2-(cyclopropanecarbonyl)benzoate
CID 162363879
methyl 2-chloro-4-(2-fluorophenyl)benzoate
CID 75488279
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl (9R)-2-chloro-9H-fluorene-9-carboxylate
CID 76968611
methyl 3-[(2,4-dichlorobenzoyl)amino]-2-hydroxybenzoate
CID 108745807
methyl 6-(2,4-dichlorophenyl)-5-methylpyridazine-3-carboxylate
CID 15274283
methyl 2-(2,4-dichlorophenyl)-6-fluorobenzoate
CID 119010018
methyl 2-[(2,5-dichlorophenyl)carbamoyl]benzoate
CID 108785394

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).