(1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate

C16H10ClNO4 — CID 895538

IUPAC(1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClNO4/c17-11-7-5-10(6-8-11)16(21)22-9-18-14(19)12-3-1-2-4-13(12)15(18)20/h1-8H,9H2
InChIKeyCXUQLRGEXFLPBX-UHFFFAOYSA-N
MW315.71 g/mol
LogP2.75
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate

(1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate (PubChem CID 895538) has the molecular formula C16H10ClNO4 and a molecular weight of 315.71 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate
PubChem CID895538
Molecular FormulaC16H10ClNO4
Molecular Weight315.71 g/mol
Exact Mass315.03
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClNO4/c17-11-7-5-10(6-8-11)16(21)22-9-18-14(19)12-3-1-2-4-13(12)15(18)20/h1-8H,9H2
InChIKeyCXUQLRGEXFLPBX-UHFFFAOYSA-N
XLogP2.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate 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 (1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate (CID 895538) is (1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate is O=C(OCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate?
The InChIKey is CXUQLRGEXFLPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO4/c17-11-7-5-10(6-8-11)16(21)22-9-18-14(19)12-3-1-2-4-13(12)15(18)20/h1-8H,9H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate?
(1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate has a molecular weight of 315.71 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 4-chlorobenzoate is sourced from PubChem (CID 895538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).