(2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate

C20H18ClNO4 — CID 1188033

IUPAC(2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CN1C(=O)c2ccc(C(=O)OCc3ccccc3Cl)cc2C1=O
InChIInChI=1S/C20H18ClNO4/c1-12(2)10-22-18(23)15-8-7-13(9-16(15)19(22)24)20(25)26-11-14-5-3-4-6-17(14)21/h3-9,12H,10-11H2,1-2H3
InChIKeyMFIOVAKIUYSPSG-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.95
Rot. Bonds5

About (2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate

(2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 1188033) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID1188033
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name(2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CN1C(=O)c2ccc(C(=O)OCc3ccccc3Cl)cc2C1=O
InChIInChI=1S/C20H18ClNO4/c1-12(2)10-22-18(23)15-8-7-13(9-16(15)19(22)24)20(25)26-11-14-5-3-4-6-17(14)21/h3-9,12H,10-11H2,1-2H3
InChIKeyMFIOVAKIUYSPSG-UHFFFAOYSA-N
XLogP3.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl)methyl 2-(2-methylpropyl)-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

N-[(2-chlorophenyl)methyl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9321369
(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359862
(2-fluorophenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7637726
(2,4-dichlorophenyl)methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18285008
(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738451
(3,4-dichlorophenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 4306155
(2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2617107
(3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate
CID 9324330
pyridin-2-ylmethyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 42577255
(2-chlorophenyl)methyl 4-amino-3-hydroxybenzoate
CID 61277658
5-(4-acetylpiperazine-1-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 39349762
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate (CID 1188033) is (2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate is CC(C)CN1C(=O)c2ccc(C(=O)OCc3ccccc3Cl)cc2C1=O.
What is the InChIKey of (2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is MFIOVAKIUYSPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-12(2)10-22-18(23)15-8-7-13(9-16(15)19(22)24)20(25)26-11-14-5-3-4-6-17(14)21/h3-9,12H,10-11H2,1-2H3.
What are the key properties of (2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate?
(2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 371.82 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 1188033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).