3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one

C21H19NO2 — CID 71811973

IUPAC3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1[nH]c(-c2ccccc2Oc2ccccc2)c2c1C(=O)CCC2
InChIInChI=1S/C21H19NO2/c1-14-20-17(11-7-12-18(20)23)21(22-14)16-10-5-6-13-19(16)24-15-8-3-2-4-9-15/h2-6,8-10,13,22H,7,11-12H2,1H3
InChIKeyKLYIVVNLQIHWNI-UHFFFAOYSA-N
MW317.39 g/mol
LogP5.30
Rot. Bonds3

About 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one

3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one (PubChem CID 71811973) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one.

Molecular Properties

Compound Name3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one
PubChem CID71811973
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one
SMILESCc1[nH]c(-c2ccccc2Oc2ccccc2)c2c1C(=O)CCC2
InChIInChI=1S/C21H19NO2/c1-14-20-17(11-7-12-18(20)23)21(22-14)16-10-5-6-13-19(16)24-15-8-3-2-4-9-15/h2-6,8-10,13,22H,7,11-12H2,1H3
InChIKeyKLYIVVNLQIHWNI-UHFFFAOYSA-N
XLogP5.30
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.39
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one 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-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one?
The IUPAC name of 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one (CID 71811973) is 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one.
What is the SMILES notation for 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one?
The canonical SMILES for 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one is Cc1[nH]c(-c2ccccc2Oc2ccccc2)c2c1C(=O)CCC2.
What is the InChIKey of 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one?
The InChIKey is KLYIVVNLQIHWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c1-14-20-17(11-7-12-18(20)23)21(22-14)16-10-5-6-13-19(16)24-15-8-3-2-4-9-15/h2-6,8-10,13,22H,7,11-12H2,1H3.
What are the key properties of 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one?
3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one has a molecular weight of 317.39 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-phenoxyphenyl)-2,5,6,7-tetrahydroisoindol-4-one is sourced from PubChem (CID 71811973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).