(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione

C25H28ClNO4 — CID 108641662

IUPAC(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCCC)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClNO4/c1-3-5-6-15-27-22(17-7-11-19(26)12-8-17)21(24(29)25(27)30)23(28)18-9-13-20(14-10-18)31-16-4-2/h7-14,22,28H,3-6,15-16H2,1-2H3/b23-21-
InChIKeyZTZPYTNFLGEZQH-LNVKXUELSA-N
MW441.96 g/mol
LogP5.74
Rot. Bonds9

About (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione

(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione (PubChem CID 108641662) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
PubChem CID108641662
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Name(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCCC)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClNO4/c1-3-5-6-15-27-22(17-7-11-19(26)12-8-17)21(24(29)25(27)30)23(28)18-9-13-20(14-10-18)31-16-4-2/h7-14,22,28H,3-6,15-16H2,1-2H3/b23-21-
InChIKeyZTZPYTNFLGEZQH-LNVKXUELSA-N
XLogP5.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.74
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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Related Compounds

(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811622
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108641671
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635662
(4E)-5-(4-butoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 6113917
(4Z)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6230960
(4E,5S)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98381239
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612765
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108599927
(4E)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 18812013
(4Z)-1-butyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108636068
(4Z)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649776
(4E,5S)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98320574

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione (CID 108641662) is (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OCCC)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
The InChIKey is ZTZPYTNFLGEZQH-LNVKXUELSA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-3-5-6-15-27-22(17-7-11-19(26)12-8-17)21(24(29)25(27)30)23(28)18-9-13-20(14-10-18)31-16-4-2/h7-14,22,28H,3-6,15-16H2,1-2H3/b23-21-.
What are the key properties of (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione?
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione has a molecular weight of 441.96 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108641662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).