1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C19H15Cl2NO4 — CID 1036799

IUPAC1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)OC(CCl)CCl)cc2C1=O
InChIInChI=1S/C19H15Cl2NO4/c1-11-4-2-3-5-16(11)22-17(23)14-7-6-12(8-15(14)18(22)24)19(25)26-13(9-20)10-21/h2-8,13H,9-10H2,1H3
InChIKeyLMWDVTWZICCTDR-UHFFFAOYSA-N
MW392.24 g/mol
LogP3.80
Rot. Bonds5

About 1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 1036799) has the molecular formula C19H15Cl2NO4 and a molecular weight of 392.24 g/mol. Its IUPAC name is 1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID1036799
Molecular FormulaC19H15Cl2NO4
Molecular Weight392.24 g/mol
Exact Mass391.04
IUPAC Name1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccccc1N1C(=O)c2ccc(C(=O)OC(CCl)CCl)cc2C1=O
InChIInChI=1S/C19H15Cl2NO4/c1-11-4-2-3-5-16(11)22-17(23)14-7-6-12(8-15(14)18(22)24)19(25)26-13(9-20)10-21/h2-8,13H,9-10H2,1H3
InChIKeyLMWDVTWZICCTDR-UHFFFAOYSA-N
XLogP3.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593378
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
2-phenylethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 26096168
(2,4-dichlorophenyl)methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18285008
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593276
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 41071617
(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16569951
2-(4-methoxyphenyl)ethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187678
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[2-[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185623
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593270
[2-(butylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593286
N-tert-butyl-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 4793298

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 1036799) is 1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccccc1N1C(=O)c2ccc(C(=O)OC(CCl)CCl)cc2C1=O.
What is the InChIKey of 1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LMWDVTWZICCTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO4/c1-11-4-2-3-5-16(11)22-17(23)14-7-6-12(8-15(14)18(22)24)19(25)26-13(9-20)10-21/h2-8,13H,9-10H2,1H3.
What are the key properties of 1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 392.24 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-yl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 1036799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).