3-benzylidene-2-(2-methylphenyl)isoindol-1-one

C22H17NO — CID 3294235

IUPAC3-benzylidene-2-(2-methylphenyl)isoindol-1-one
SMILESCc1ccccc1N1C(=O)c2ccccc2C1=Cc1ccccc1
InChIInChI=1S/C22H17NO/c1-16-9-5-8-14-20(16)23-21(15-17-10-3-2-4-11-17)18-12-6-7-13-19(18)22(23)24/h2-15H,1H3
InChIKeyNIOOHMQZQSBODK-UHFFFAOYSA-N
MW311.38 g/mol
LogP5.15
Rot. Bonds2

About 3-benzylidene-2-(2-methylphenyl)isoindol-1-one

3-benzylidene-2-(2-methylphenyl)isoindol-1-one (PubChem CID 3294235) has the molecular formula C22H17NO and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-benzylidene-2-(2-methylphenyl)isoindol-1-one.

Molecular Properties

Compound Name3-benzylidene-2-(2-methylphenyl)isoindol-1-one
PubChem CID3294235
Molecular FormulaC22H17NO
Molecular Weight311.38 g/mol
Exact Mass311.13
IUPAC Name3-benzylidene-2-(2-methylphenyl)isoindol-1-one
SMILESCc1ccccc1N1C(=O)c2ccccc2C1=Cc1ccccc1
InChIInChI=1S/C22H17NO/c1-16-9-5-8-14-20(16)23-21(15-17-10-3-2-4-11-17)18-12-6-7-13-19(18)22(23)24/h2-15H,1H3
InChIKeyNIOOHMQZQSBODK-UHFFFAOYSA-N
XLogP5.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.38
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-2-(2-methylphenyl)isoindol-1-one?
The IUPAC name of 3-benzylidene-2-(2-methylphenyl)isoindol-1-one (CID 3294235) is 3-benzylidene-2-(2-methylphenyl)isoindol-1-one.
What is the SMILES notation for 3-benzylidene-2-(2-methylphenyl)isoindol-1-one?
The canonical SMILES for 3-benzylidene-2-(2-methylphenyl)isoindol-1-one is Cc1ccccc1N1C(=O)c2ccccc2C1=Cc1ccccc1.
What is the InChIKey of 3-benzylidene-2-(2-methylphenyl)isoindol-1-one?
The InChIKey is NIOOHMQZQSBODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO/c1-16-9-5-8-14-20(16)23-21(15-17-10-3-2-4-11-17)18-12-6-7-13-19(18)22(23)24/h2-15H,1H3.
What are the key properties of 3-benzylidene-2-(2-methylphenyl)isoindol-1-one?
3-benzylidene-2-(2-methylphenyl)isoindol-1-one has a molecular weight of 311.38 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-2-(2-methylphenyl)isoindol-1-one is sourced from PubChem (CID 3294235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).