(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C21H19Cl2NO5 — CID 108613100

IUPAC(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1cccc(OC)c1
InChIInChI=1S/C21H19Cl2NO5/c1-28-9-8-24-18(12-4-3-5-14(10-12)29-2)17(20(26)21(24)27)19(25)13-6-7-15(22)16(23)11-13/h3-7,10-11,18,25H,8-9H2,1-2H3/b19-17-
InChIKeyMPYMXUNIHWDCPP-ZPHPHTNESA-N
MW436.29 g/mol
LogP4.07
Rot. Bonds6

About (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108613100) has the molecular formula C21H19Cl2NO5 and a molecular weight of 436.29 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108613100
Molecular FormulaC21H19Cl2NO5
Molecular Weight436.29 g/mol
Exact Mass435.06
IUPAC Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1cccc(OC)c1
InChIInChI=1S/C21H19Cl2NO5/c1-28-9-8-24-18(12-4-3-5-14(10-12)29-2)17(20(26)21(24)27)19(25)13-6-7-15(22)16(23)11-13/h3-7,10-11,18,25H,8-9H2,1-2H3/b19-17-
InChIKeyMPYMXUNIHWDCPP-ZPHPHTNESA-N
XLogP4.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 54.07
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

(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602501
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169888
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108613580
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613074
(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613063
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 108637764
[4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663375
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613133
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-[3-(2-hydroxyethoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108664906
(5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41039990
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6997030
(4Z)-5-(3,4-dichlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602499

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108613100) is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1cccc(OC)c1.
What is the InChIKey of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is MPYMXUNIHWDCPP-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H19Cl2NO5/c1-28-9-8-24-18(12-4-3-5-14(10-12)29-2)17(20(26)21(24)27)19(25)13-6-7-15(22)16(23)11-13/h3-7,10-11,18,25H,8-9H2,1-2H3/b19-17-.
What are the key properties of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 436.29 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108613100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).