(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C23H19ClFN3O3 — CID 6614954

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2cccc(F)c2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClFN3O3/c24-17-7-5-15(6-8-17)21(29)19-20(16-3-1-4-18(25)13-16)28(23(31)22(19)30)11-2-10-27-12-9-26-14-27/h1,3-9,12-14,20,29H,2,10-11H2/b21-19-
InChIKeySMERCCWIOIPKBC-VZCXRCSSSA-N
MW439.87 g/mol
LogP4.19
Rot. Bonds6

About (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6614954) has the molecular formula C23H19ClFN3O3 and a molecular weight of 439.87 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
PubChem CID6614954
Molecular FormulaC23H19ClFN3O3
Molecular Weight439.87 g/mol
Exact Mass439.11
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2cccc(F)c2)/C1=C(/O)c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClFN3O3/c24-17-7-5-15(6-8-17)21(29)19-20(16-3-1-4-18(25)13-16)28(23(31)22(19)30)11-2-10-27-12-9-26-14-27/h1,3-9,12-14,20,29H,2,10-11H2/b21-19-
InChIKeySMERCCWIOIPKBC-VZCXRCSSSA-N
XLogP4.19
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(4E,5S)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5447597
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 2881884
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 5447605
5-(3-chlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3253812
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2910511
(4E)-5-(3-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6023782
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1125614
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1155695
(4E)-5-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6115949
(5R)-5-(3-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1312264
(4Z)-5-(3-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 23848869
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5346815

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 6614954) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCn2ccnc2)C(c2cccc(F)c2)/C1=C(/O)c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is SMERCCWIOIPKBC-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H19ClFN3O3/c24-17-7-5-15(6-8-17)21(29)19-20(16-3-1-4-18(25)13-16)28(23(31)22(19)30)11-2-10-27-12-9-26-14-27/h1,3-9,12-14,20,29H,2,10-11H2/b21-19-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 439.87 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6614954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).