[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate

C22H21NO4 — CID 4115788

IUPAC[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(N3C(=O)C4CCCCC4C3=O)c2)cc1
InChIInChI=1S/C22H21NO4/c1-14-9-11-15(12-10-14)22(26)27-17-6-4-5-16(13-17)23-20(24)18-7-2-3-8-19(18)21(23)25/h4-6,9-13,18-19H,2-3,7-8H2,1H3
InChIKeyDHUONFGEZUEDGK-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.89
Rot. Bonds3

About [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate

[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate (PubChem CID 4115788) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate
PubChem CID4115788
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(N3C(=O)C4CCCCC4C3=O)c2)cc1
InChIInChI=1S/C22H21NO4/c1-14-9-11-15(12-10-14)22(26)27-17-6-4-5-16(13-17)23-20(24)18-7-2-3-8-19(18)21(23)25/h4-6,9-13,18-19H,2-3,7-8H2,1H3
InChIKeyDHUONFGEZUEDGK-UHFFFAOYSA-N
XLogP3.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate 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 [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate?
The IUPAC name of [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate (CID 4115788) is [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate?
The canonical SMILES for [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cccc(N3C(=O)C4CCCCC4C3=O)c2)cc1.
What is the InChIKey of [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate?
The InChIKey is DHUONFGEZUEDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-14-9-11-15(12-10-14)22(26)27-17-6-4-5-16(13-17)23-20(24)18-7-2-3-8-19(18)21(23)25/h4-6,9-13,18-19H,2-3,7-8H2,1H3.
What are the key properties of [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate?
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate has a molecular weight of 363.41 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 [3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 4115788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).