2-(4-ethoxyphenyl)-1,3-dihydroisoindole

C16H17NO — CID 872450

IUPAC2-(4-ethoxyphenyl)-1,3-dihydroisoindole
SMILESCCOc1ccc(N2Cc3ccccc3C2)cc1
InChIInChI=1S/C16H17NO/c1-2-18-16-9-7-15(8-10-16)17-11-13-5-3-4-6-14(13)12-17/h3-10H,2,11-12H2,1H3
InChIKeyZEASNDNRJFOYFA-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.61
Rot. Bonds3

About 2-(4-ethoxyphenyl)-1,3-dihydroisoindole

2-(4-ethoxyphenyl)-1,3-dihydroisoindole (PubChem CID 872450) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1,3-dihydroisoindole
PubChem CID872450
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name2-(4-ethoxyphenyl)-1,3-dihydroisoindole
SMILESCCOc1ccc(N2Cc3ccccc3C2)cc1
InChIInChI=1S/C16H17NO/c1-2-18-16-9-7-15(8-10-16)17-11-13-5-3-4-6-14(13)12-17/h3-10H,2,11-12H2,1H3
InChIKeyZEASNDNRJFOYFA-UHFFFAOYSA-N
XLogP3.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-(4-ethoxyphenyl)-1,3-dihydroisoindole 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-ethoxyphenyl)-1,3-dihydroisoindole?
The IUPAC name of 2-(4-ethoxyphenyl)-1,3-dihydroisoindole (CID 872450) is 2-(4-ethoxyphenyl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(4-ethoxyphenyl)-1,3-dihydroisoindole is CCOc1ccc(N2Cc3ccccc3C2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1,3-dihydroisoindole?
The InChIKey is ZEASNDNRJFOYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-2-18-16-9-7-15(8-10-16)17-11-13-5-3-4-6-14(13)12-17/h3-10H,2,11-12H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-1,3-dihydroisoindole?
2-(4-ethoxyphenyl)-1,3-dihydroisoindole has a molecular weight of 239.32 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1,3-dihydroisoindole is sourced from PubChem (CID 872450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).