(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione

C22H22ClNO4 — CID 108617848

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(Cl)c2)C1c1ccc(O)cc1
InChIInChI=1S/C22H22ClNO4/c1-2-3-4-12-24-19(14-8-10-17(25)11-9-14)18(21(27)22(24)28)20(26)15-6-5-7-16(23)13-15/h5-11,13,19,25-26H,2-4,12H2,1H3/b20-18-
InChIKeyCSSLQXRFANSBDI-ZZEZOPTASA-N
MW399.87 g/mol
LogP4.66
Rot. Bonds6

About (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione (PubChem CID 108617848) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
PubChem CID108617848
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(Cl)c2)C1c1ccc(O)cc1
InChIInChI=1S/C22H22ClNO4/c1-2-3-4-12-24-19(14-8-10-17(25)11-9-14)18(21(27)22(24)28)20(26)15-6-5-7-16(23)13-15/h5-11,13,19,25-26H,2-4,12H2,1H3/b20-18-
InChIKeyCSSLQXRFANSBDI-ZZEZOPTASA-N
XLogP4.66
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.66
H-Bond Donors ≤ 52
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

(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108620765
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640544
[4-[(3Z)-3-[(3-chlorophenyl)-hydroxymethylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663538
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108649526
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595562
(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98331858
(4E,5S)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-phenylpyrrolidine-2,3-dione
CID 98376483
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-hexyl-5-phenylpyrrolidine-2,3-dione
CID 29098034
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108617771
(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108641459
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 108691147
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635510

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione (CID 108617848) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(Cl)c2)C1c1ccc(O)cc1.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione?
The InChIKey is CSSLQXRFANSBDI-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-2-3-4-12-24-19(14-8-10-17(25)11-9-14)18(21(27)22(24)28)20(26)15-6-5-7-16(23)13-15/h5-11,13,19,25-26H,2-4,12H2,1H3/b20-18-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione has a molecular weight of 399.87 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108617848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).