2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione

C23H15ClF3NO3 — CID 168516254

IUPAC2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2N2C(=O)c3ccccc3C2=O)cc(C)c1Cl
InChIInChI=1S/C23H15ClF3NO3/c1-12-9-15(10-13(2)20(12)24)31-19-8-7-14(23(25,26)27)11-18(19)28-21(29)16-5-3-4-6-17(16)22(28)30/h3-11H,1-2H3
InChIKeyDYEDCWWZQZYQPE-UHFFFAOYSA-N
MW445.82 g/mol
LogP6.57
Rot. Bonds3

About 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione

2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 168516254) has the molecular formula C23H15ClF3NO3 and a molecular weight of 445.82 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID168516254
Molecular FormulaC23H15ClF3NO3
Molecular Weight445.82 g/mol
Exact Mass445.07
IUPAC Name2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCc1cc(Oc2ccc(C(F)(F)F)cc2N2C(=O)c3ccccc3C2=O)cc(C)c1Cl
InChIInChI=1S/C23H15ClF3NO3/c1-12-9-15(10-13(2)20(12)24)31-19-8-7-14(23(25,26)27)11-18(19)28-21(29)16-5-3-4-6-17(16)22(28)30/h3-11H,1-2H3
InChIKeyDYEDCWWZQZYQPE-UHFFFAOYSA-N
XLogP6.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.82
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]furan
CID 168524769
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]isoindole-1,3-dione
CID 168516283
2-(5-tert-butyl-2-methoxyphenyl)isoindole-1,3-dione
CID 56954690
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4,5-difluorophenyl]isoindole-1,3-dione
CID 168519679
4-chloro-N-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2797539
2-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168517691
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione
CID 168519660
2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168519165
2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516167
2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione
CID 168518033
2-[5-bromo-2-(trifluoromethoxy)phenyl]isoindole-1,3-dione
CID 168519858
2-[2-(difluoromethoxy)-5-methylphenyl]isoindole-1,3-dione
CID 168517756

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 168516254) is 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione is Cc1cc(Oc2ccc(C(F)(F)F)cc2N2C(=O)c3ccccc3C2=O)cc(C)c1Cl.
What is the InChIKey of 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is DYEDCWWZQZYQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3NO3/c1-12-9-15(10-13(2)20(12)24)31-19-8-7-14(23(25,26)27)11-18(19)28-21(29)16-5-3-4-6-17(16)22(28)30/h3-11H,1-2H3.
What are the key properties of 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione?
2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 445.82 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168516254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).