2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione

C21H13F2NO2 — CID 167346877

IUPAC2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione
SMILESCc1ccc(-c2ccc(F)c(F)c2)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H13F2NO2/c1-12-6-7-14(13-8-9-17(22)18(23)10-13)11-19(12)24-20(25)15-4-2-3-5-16(15)21(24)26/h2-11H,1H3
InChIKeyPPERFFBOVSLZPC-UHFFFAOYSA-N
MW349.34 g/mol
LogP4.74
Rot. Bonds2

About 2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione

2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione (PubChem CID 167346877) has the molecular formula C21H13F2NO2 and a molecular weight of 349.34 g/mol. Its IUPAC name is 2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione
PubChem CID167346877
Molecular FormulaC21H13F2NO2
Molecular Weight349.34 g/mol
Exact Mass349.09
IUPAC Name2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione
SMILESCc1ccc(-c2ccc(F)c(F)c2)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H13F2NO2/c1-12-6-7-14(13-8-9-17(22)18(23)10-13)11-19(12)24-20(25)15-4-2-3-5-16(15)21(24)26/h2-11H,1H3
InChIKeyPPERFFBOVSLZPC-UHFFFAOYSA-N
XLogP4.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]isoindole-1,3-dione
CID 168516879
2-[4-(3,4-dimethylphenyl)phenyl]isoindole-1,3-dione
CID 168518344
5-(1,3-dioxoisoindol-2-yl)-2,4-dimethylbenzonitrile
CID 168518990
3-(1,3-dioxoisoindol-2-yl)-N,4-dimethylbenzamide
CID 168516556
2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione
CID 101438443
2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione
CID 101438439
2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione
CID 154722109
5-amino-2-(5-fluoro-2-methylphenyl)isoindole-1,3-dione
CID 28773130
2-(2-hydroxy-5-phenylphenyl)isoindole-1,3-dione
CID 172816756
3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid
CID 60828530
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110582945
2-(3-fluoro-2-iodophenyl)isoindole-1,3-dione
CID 114259645

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione (CID 167346877) is 2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione is Cc1ccc(-c2ccc(F)c(F)c2)cc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione?
The InChIKey is PPERFFBOVSLZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2NO2/c1-12-6-7-14(13-8-9-17(22)18(23)10-13)11-19(12)24-20(25)15-4-2-3-5-16(15)21(24)26/h2-11H,1H3.
What are the key properties of 2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione?
2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione has a molecular weight of 349.34 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 167346877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).