(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C21H20ClNO6 — CID 108637110

IUPAC(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)cc2)C1c1ccc(O)c(Cl)c1
InChIInChI=1S/C21H20ClNO6/c1-28-10-9-23-18(13-5-8-16(24)15(22)11-13)17(20(26)21(23)27)19(25)12-3-6-14(29-2)7-4-12/h3-8,11,18,24-25H,9-10H2,1-2H3/b19-17-
InChIKeyXJMZOJPPBYUWPZ-ZPHPHTNESA-N
MW417.85 g/mol
LogP3.12
Rot. Bonds6

About (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108637110) has the molecular formula C21H20ClNO6 and a molecular weight of 417.85 g/mol. Its IUPAC name is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108637110
Molecular FormulaC21H20ClNO6
Molecular Weight417.85 g/mol
Exact Mass417.10
IUPAC Name(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)cc2)C1c1ccc(O)c(Cl)c1
InChIInChI=1S/C21H20ClNO6/c1-28-10-9-23-18(13-5-8-16(24)15(22)11-13)17(20(26)21(23)27)19(25)12-3-6-14(29-2)7-4-12/h3-8,11,18,24-25H,9-10H2,1-2H3/b19-17-
InChIKeyXJMZOJPPBYUWPZ-ZPHPHTNESA-N
XLogP3.12
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.12
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)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108637284
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108637089
(4E,5R)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98322225
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108597099
(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602501
(5R)-5-(3,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40928344
(5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41039990
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 18811536
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98378685
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 2918911
(4Z)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602499
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612060

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108637110) is (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)cc2)C1c1ccc(O)c(Cl)c1.
What is the InChIKey of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is XJMZOJPPBYUWPZ-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H20ClNO6/c1-28-10-9-23-18(13-5-8-16(24)15(22)11-13)17(20(26)21(23)27)19(25)12-3-6-14(29-2)7-4-12/h3-8,11,18,24-25H,9-10H2,1-2H3/b19-17-.
What are the key properties of (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 417.85 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108637110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).