2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H17NO3 — CID 17126473

IUPAC2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C16H17NO3/c1-20-12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-3,6-9,13-14H,4-5,10H2,1H3
InChIKeyJCDHRPAEWHIXHB-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.15
Rot. Bonds3

About 2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 17126473) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID17126473
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C16H17NO3/c1-20-12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-3,6-9,13-14H,4-5,10H2,1H3
InChIKeyJCDHRPAEWHIXHB-UHFFFAOYSA-N
XLogP2.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione 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 2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 17126473) is 2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(CN2C(=O)C3CC=CCC3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JCDHRPAEWHIXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-20-12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-3,6-9,13-14H,4-5,10H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 271.32 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 17126473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).