[4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C22H19Cl2NO6 — CID 108663375

IUPAC[4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H19Cl2NO6/c1-12(26)31-15-6-3-13(4-7-15)19-18(21(28)22(29)25(19)9-10-30-2)20(27)14-5-8-16(23)17(24)11-14/h3-8,11,19,27H,9-10H2,1-2H3/b20-18-
InChIKeyBCXPQFDCMJJAJO-ZZEZOPTASA-N
MW464.30 g/mol
LogP3.99
Rot. Bonds6

About [4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108663375) has the molecular formula C22H19Cl2NO6 and a molecular weight of 464.30 g/mol. Its IUPAC name is [4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108663375
Molecular FormulaC22H19Cl2NO6
Molecular Weight464.30 g/mol
Exact Mass463.06
IUPAC Name[4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C22H19Cl2NO6/c1-12(26)31-15-6-3-13(4-7-15)19-18(21(28)22(29)25(19)9-10-30-2)20(27)14-5-8-16(23)17(24)11-14/h3-8,11,19,27H,9-10H2,1-2H3/b20-18-
InChIKeyBCXPQFDCMJJAJO-ZZEZOPTASA-N
XLogP3.99
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 53.99
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663347
(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602501
[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663338
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613100
(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
(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
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602477
[4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611066
(4Z)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108602470

Frequently Asked Questions

What is the IUPAC name of [4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108663375) is [4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is BCXPQFDCMJJAJO-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H19Cl2NO6/c1-12(26)31-15-6-3-13(4-7-15)19-18(21(28)22(29)25(19)9-10-30-2)20(27)14-5-8-16(23)17(24)11-14/h3-8,11,19,27H,9-10H2,1-2H3/b20-18-.
What are the key properties of [4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 464.30 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108663375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).