2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-one

C20H23NO — CID 1235473

IUPAC2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-one
SMILESCC(C)c1cccc(C(C)C)c1N1Cc2ccccc2C1=O
InChIInChI=1S/C20H23NO/c1-13(2)16-10-7-11-17(14(3)4)19(16)21-12-15-8-5-6-9-18(15)20(21)22/h5-11,13-14H,12H2,1-4H3
InChIKeyHOJPOROUUZWYKT-UHFFFAOYSA-N
MW293.41 g/mol
LogP5.09
Rot. Bonds3

About 2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-one

2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-one (PubChem CID 1235473) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-one
PubChem CID1235473
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-one
SMILESCC(C)c1cccc(C(C)C)c1N1Cc2ccccc2C1=O
InChIInChI=1S/C20H23NO/c1-13(2)16-10-7-11-17(14(3)4)19(16)21-12-15-8-5-6-9-18(15)20(21)22/h5-11,13-14H,12H2,1-4H3
InChIKeyHOJPOROUUZWYKT-UHFFFAOYSA-N
XLogP5.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-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 2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-one (CID 1235473) is 2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-one is CC(C)c1cccc(C(C)C)c1N1Cc2ccccc2C1=O.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is HOJPOROUUZWYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO/c1-13(2)16-10-7-11-17(14(3)4)19(16)21-12-15-8-5-6-9-18(15)20(21)22/h5-11,13-14H,12H2,1-4H3.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-one?
2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 293.41 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 1235473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).