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

C27H24ClNO6 — CID 108605058

IUPAC(4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2cccc(O)c2)c(OCC)c1
InChIInChI=1S/C27H24ClNO6/c1-3-34-20-12-13-21(22(15-20)35-4-2)25(31)23-24(16-6-5-7-19(30)14-16)29(27(33)26(23)32)18-10-8-17(28)9-11-18/h5-15,24,30-31H,3-4H2,1-2H3/b25-23-
InChIKeyCZCAQSZFFHEPBU-BZZOAKBMSA-N
MW493.94 g/mol
LogP5.47
Rot. Bonds7

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

(4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108605058) has the molecular formula C27H24ClNO6 and a molecular weight of 493.94 g/mol. Its IUPAC name is (4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108605058
Molecular FormulaC27H24ClNO6
Molecular Weight493.94 g/mol
Exact Mass493.13
IUPAC Name(4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2cccc(O)c2)c(OCC)c1
InChIInChI=1S/C27H24ClNO6/c1-3-34-20-12-13-21(22(15-20)35-4-2)25(31)23-24(16-6-5-7-19(30)14-16)29(27(33)26(23)32)18-10-8-17(28)9-11-18/h5-15,24,30-31H,3-4H2,1-2H3/b25-23-
InChIKeyCZCAQSZFFHEPBU-BZZOAKBMSA-N
XLogP5.47
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108681370
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604971
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108647267
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108675651
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108695894
ethyl 3-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682066
(4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658936
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715836
methyl 2-[4-[(3E)-3-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108681876
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596121
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108604870
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108641171

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108605058) is (4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(Cl)cc3)C2c2cccc(O)c2)c(OCC)c1.
What is the InChIKey of (4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is CZCAQSZFFHEPBU-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24ClNO6/c1-3-34-20-12-13-21(22(15-20)35-4-2)25(31)23-24(16-6-5-7-19(30)14-16)29(27(33)26(23)32)18-10-8-17(28)9-11-18/h5-15,24,30-31H,3-4H2,1-2H3/b25-23-.
What are the key properties of (4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 493.94 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).