(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione

C25H17Cl3FNO3 — CID 126842880

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
SMILESC1=CC(=CC(=C1)F)C2/C(=C(/C3=CC=C(C=C3)Cl)\O)/C(=O)C(=O)N2CCC4=C(C=C(C=C4)Cl)Cl
InChIInChI=1S/C25H17Cl3FNO3/c26-17-7-5-15(6-8-17)23(31)21-22(16-2-1-3-19(29)12-16)30(25(33)24(21)32)11-10-14-4-9-18(27)13-20(14)28/h1-9,12-13,22,31H,10-11H2/b23-21+
InChIKeyNBVJYZLTJNNUJI-XTQSDGFTSA-N
MW504.80 g/mol
LogP6.90
Rot. Bonds5

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 126842880) has the molecular formula C25H17Cl3FNO3 and a molecular weight of 504.80 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID126842880
Molecular FormulaC25H17Cl3FNO3
Molecular Weight504.80 g/mol
Exact Mass503.03
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione
SMILESC1=CC(=CC(=C1)F)C2/C(=C(/C3=CC=C(C=C3)Cl)\O)/C(=O)C(=O)N2CCC4=C(C=C(C=C4)Cl)Cl
InChIInChI=1S/C25H17Cl3FNO3/c26-17-7-5-15(6-8-17)23(31)21-22(16-2-1-3-19(29)12-16)30(25(33)24(21)32)11-10-14-4-9-18(27)13-20(14)28/h1-9,12-13,22,31H,10-11H2/b23-21+
InChIKeyNBVJYZLTJNNUJI-XTQSDGFTSA-N
XLogP6.90
TPSA57.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity770

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.80
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione (CID 126842880) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione is C1=CC(=CC(=C1)F)C2/C(=C(/C3=CC=C(C=C3)Cl)\O)/C(=O)C(=O)N2CCC4=C(C=C(C=C4)Cl)Cl.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is NBVJYZLTJNNUJI-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H17Cl3FNO3/c26-17-7-5-15(6-8-17)23(31)21-22(16-2-1-3-19(29)12-16)30(25(33)24(21)32)11-10-14-4-9-18(27)13-20(14)28/h1-9,12-13,22,31H,10-11H2/b23-21+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 504.80 g/mol, XLogP of 6.90, 5 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]-1-[2-(2,4-dichlorophenyl)ethyl]-5-(3-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126842880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).