(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C22H18ClF4NO4 — CID 52937716

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C22H18ClF4NO4/c1-32-10-2-9-28-18(13-5-8-15(16(24)11-13)22(25,26)27)17(20(30)21(28)31)19(29)12-3-6-14(23)7-4-12/h3-8,11,18,29H,2,9-10H2,1H3/b19-17+
InChIKeyQWGRTJSPBVBQAW-HTXNQAPBSA-N
MW471.83 g/mol
LogP4.96
Rot. Bonds6

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 52937716) has the molecular formula C22H18ClF4NO4 and a molecular weight of 471.83 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID52937716
Molecular FormulaC22H18ClF4NO4
Molecular Weight471.83 g/mol
Exact Mass471.09
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C22H18ClF4NO4/c1-32-10-2-9-28-18(13-5-8-15(16(24)11-13)22(25,26)27)17(20(30)21(28)31)19(29)12-3-6-14(23)7-4-12/h3-8,11,18,29H,2,9-10H2,1H3/b19-17+
InChIKeyQWGRTJSPBVBQAW-HTXNQAPBSA-N
XLogP4.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.83
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 52937716) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is QWGRTJSPBVBQAW-HTXNQAPBSA-N. The full InChI is InChI=1S/C22H18ClF4NO4/c1-32-10-2-9-28-18(13-5-8-15(16(24)11-13)22(25,26)27)17(20(30)21(28)31)19(29)12-3-6-14(23)7-4-12/h3-8,11,18,29H,2,9-10H2,1H3/b19-17+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 471.83 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 52937716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).