2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione

C22H17NO2 — CID 164982744

IUPAC2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione
SMILESCc1cccc(Cc2cccc(N3C(=O)c4ccccc4C3=O)c2)c1
InChIInChI=1S/C22H17NO2/c1-15-6-4-7-16(12-15)13-17-8-5-9-18(14-17)23-21(24)19-10-2-3-11-20(19)22(23)25/h2-12,14H,13H2,1H3
InChIKeyLQMHAVJNIOZTRV-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.39
Rot. Bonds3

About 2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione

2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione (PubChem CID 164982744) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione
PubChem CID164982744
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione
SMILESCc1cccc(Cc2cccc(N3C(=O)c4ccccc4C3=O)c2)c1
InChIInChI=1S/C22H17NO2/c1-15-6-4-7-16(12-15)13-17-8-5-9-18(14-17)23-21(24)19-10-2-3-11-20(19)22(23)25/h2-12,14H,13H2,1H3
InChIKeyLQMHAVJNIOZTRV-UHFFFAOYSA-N
XLogP4.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione (CID 164982744) is 2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione is Cc1cccc(Cc2cccc(N3C(=O)c4ccccc4C3=O)c2)c1.
What is the InChIKey of 2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione?
The InChIKey is LQMHAVJNIOZTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c1-15-6-4-7-16(12-15)13-17-8-5-9-18(14-17)23-21(24)19-10-2-3-11-20(19)22(23)25/h2-12,14H,13H2,1H3.
What are the key properties of 2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione?
2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione has a molecular weight of 327.38 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 164982744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).