3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C20H15ClF3NO3 — CID 110584545

IUPAC3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(Cl)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C20H15ClF3NO3/c1-11(2)28-15-9-3-12(4-10-15)16-17(21)19(27)25(18(16)26)14-7-5-13(6-8-14)20(22,23)24/h3-11H,1-2H3
InChIKeySWSIGSXESDWAKP-UHFFFAOYSA-N
MW409.79 g/mol
LogP5.02
Rot. Bonds4

About 3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110584545) has the molecular formula C20H15ClF3NO3 and a molecular weight of 409.79 g/mol. Its IUPAC name is 3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110584545
Molecular FormulaC20H15ClF3NO3
Molecular Weight409.79 g/mol
Exact Mass409.07
IUPAC Name3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(Cl)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIInChI=1S/C20H15ClF3NO3/c1-11(2)28-15-9-3-12(4-10-15)16-17(21)19(27)25(18(16)26)14-7-5-13(6-8-14)20(22,23)24/h3-11H,1-2H3
InChIKeySWSIGSXESDWAKP-UHFFFAOYSA-N
XLogP5.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.79
LogP ≤ 55.02
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

3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110584540
3-chloro-1-(2,3-dichlorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584552
3-chloro-1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584236
3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584537
3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110584809
1-(4-chlorophenyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576010
1-(4-ethoxyphenyl)-3-hydroxy-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110582293
1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575871
3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584624
1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584457
1-(3-chlorophenyl)-3-hydroxy-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110582302
1-(4-propan-2-yloxyphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 58051535

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110584545) is 3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is CC(C)Oc1ccc(C2=C(Cl)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc1.
What is the InChIKey of 3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is SWSIGSXESDWAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO3/c1-11(2)28-15-9-3-12(4-10-15)16-17(21)19(27)25(18(16)26)14-7-5-13(6-8-14)20(22,23)24/h3-11H,1-2H3.
What are the key properties of 3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 409.79 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110584545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).