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

C20H14Cl2F3NO3 — CID 110584624

IUPAC3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(Cl)C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C20H14Cl2F3NO3/c1-2-9-29-13-6-3-11(4-7-13)16-17(22)19(28)26(18(16)27)12-5-8-15(21)14(10-12)20(23,24)25/h3-8,10H,2,9H2,1H3
InChIKeyVOOWGLCUTZOVTK-UHFFFAOYSA-N
MW444.24 g/mol
LogP5.67
Rot. Bonds5

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

3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110584624) has the molecular formula C20H14Cl2F3NO3 and a molecular weight of 444.24 g/mol. Its IUPAC name is 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110584624
Molecular FormulaC20H14Cl2F3NO3
Molecular Weight444.24 g/mol
Exact Mass443.03
IUPAC Name3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(Cl)C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C20H14Cl2F3NO3/c1-2-9-29-13-6-3-11(4-7-13)16-17(22)19(28)26(18(16)27)12-5-8-15(21)14(10-12)20(23,24)25/h3-8,10H,2,9H2,1H3
InChIKeyVOOWGLCUTZOVTK-UHFFFAOYSA-N
XLogP5.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.24
LogP ≤ 55.67
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-1-(3,5-dichlorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584631
3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584571
3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110582474
3-chloro-1-(2,5-dimethylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584640
3-chloro-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584674
3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110584888
1-(3,4-difluorophenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582463
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(N-methylanilino)-4-phenylpyrrole-2,5-dione
CID 110560426
3-chloro-1-(3,4-dichlorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584245
3-chloro-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110584545
3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584608
3-chloro-4-(4-ethoxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110581039

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110584624) is 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(Cl)C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is VOOWGLCUTZOVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3NO3/c1-2-9-29-13-6-3-11(4-7-13)16-17(22)19(28)26(18(16)27)12-5-8-15(21)14(10-12)20(23,24)25/h3-8,10H,2,9H2,1H3.
What are the key properties of 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione?
3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 444.24 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).