2-(4-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-1,3-dione

C25H21NO3 — CID 21249405

IUPAC2-(4-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-1,3-dione
SMILESC=CCc1c(C)ccc(N2C(=O)c3ccccc3C2=O)c1OCc1ccccc1
InChIInChI=1S/C25H21NO3/c1-3-9-19-17(2)14-15-22(23(19)29-16-18-10-5-4-6-11-18)26-24(27)20-12-7-8-13-21(20)25(26)28/h3-8,10-15H,1,9,16H2,2H3
InChIKeyCGTFPKUVHMBTME-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.10
Rot. Bonds6

About 2-(4-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-1,3-dione

2-(4-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-1,3-dione (PubChem CID 21249405) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-(4-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-1,3-dione
PubChem CID21249405
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name2-(4-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-1,3-dione
SMILESC=CCc1c(C)ccc(N2C(=O)c3ccccc3C2=O)c1OCc1ccccc1
InChIInChI=1S/C25H21NO3/c1-3-9-19-17(2)14-15-22(23(19)29-16-18-10-5-4-6-11-18)26-24(27)20-12-7-8-13-21(20)25(26)28/h3-8,10-15H,1,9,16H2,2H3
InChIKeyCGTFPKUVHMBTME-UHFFFAOYSA-N
XLogP5.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.10
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-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-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-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-1,3-dione (CID 21249405) is 2-(4-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-1,3-dione is C=CCc1c(C)ccc(N2C(=O)c3ccccc3C2=O)c1OCc1ccccc1.
What is the InChIKey of 2-(4-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-1,3-dione?
The InChIKey is CGTFPKUVHMBTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-3-9-19-17(2)14-15-22(23(19)29-16-18-10-5-4-6-11-18)26-24(27)20-12-7-8-13-21(20)25(26)28/h3-8,10-15H,1,9,16H2,2H3.
What are the key properties of 2-(4-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-1,3-dione?
2-(4-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-1,3-dione has a molecular weight of 383.45 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-phenylmethoxy-3-prop-2-enylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 21249405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).