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

C17H13F2NO3 — CID 168519278

IUPAC2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione
SMILESCc1cc(OCC(F)F)ccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13F2NO3/c1-10-8-11(23-9-15(18)19)6-7-14(10)20-16(21)12-4-2-3-5-13(12)17(20)22/h2-8,15H,9H2,1H3
InChIKeyUWKRGRHCQICYKZ-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.44
Rot. Bonds4

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

2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione (PubChem CID 168519278) has the molecular formula C17H13F2NO3 and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione
PubChem CID168519278
Molecular FormulaC17H13F2NO3
Molecular Weight317.29 g/mol
Exact Mass317.09
IUPAC Name2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione
SMILESCc1cc(OCC(F)F)ccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13F2NO3/c1-10-8-11(23-9-15(18)19)6-7-14(10)20-16(21)12-4-2-3-5-13(12)17(20)22/h2-8,15H,9H2,1H3
InChIKeyUWKRGRHCQICYKZ-UHFFFAOYSA-N
XLogP3.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione
CID 168516856
2-(4-fluoro-2-methylphenyl)isoquinoline-1,3,4-trione
CID 101438439
1-(chloromethyl)-4-(2,2-difluoroethoxy)-2-methylbenzene
CID 87426607
2-(2-ethoxy-4-methylphenyl)isoindole-1,3-dione
CID 58758682
6-methoxy-2-(4-methoxy-2-methylphenyl)benzo[de]isoquinoline-1,3-dione
CID 102445374
2-[2-(difluoromethoxy)-5-methylphenyl]isoindole-1,3-dione
CID 168517756
methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 7201050
2-(4-ethyl-2-methylphenyl)-3-methylideneisoindol-1-one
CID 177233706
2-(2-fluoro-4-methylphenyl)isoquinoline-1,3,4-trione
CID 101438443
(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 18291388
2-[2-(4-chloro-3-methylphenoxy)ethyl]isoindole-1,3-dione
CID 7542719
2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 1102637

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione (CID 168519278) is 2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione is Cc1cc(OCC(F)F)ccc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione?
The InChIKey is UWKRGRHCQICYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO3/c1-10-8-11(23-9-15(18)19)6-7-14(10)20-16(21)12-4-2-3-5-13(12)17(20)22/h2-8,15H,9H2,1H3.
What are the key properties of 2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione?
2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione has a molecular weight of 317.29 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethoxy)-2-methylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 168519278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).