methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate

C23H15Cl2NO6 — CID 108607338

IUPACmethyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2ccco2)cc1
InChIInChI=1S/C23H15Cl2NO6/c1-31-23(30)12-4-7-14(8-5-12)26-19(17-3-2-10-32-17)18(21(28)22(26)29)20(27)13-6-9-15(24)16(25)11-13/h2-11,19,27H,1H3/b20-18-
InChIKeyWPGPVEYLCBVJPS-ZZEZOPTASA-N
MW472.28 g/mol
LogP5.00
Rot. Bonds4

About methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108607338) has the molecular formula C23H15Cl2NO6 and a molecular weight of 472.28 g/mol. Its IUPAC name is methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108607338
Molecular FormulaC23H15Cl2NO6
Molecular Weight472.28 g/mol
Exact Mass471.03
IUPAC Namemethyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2ccco2)cc1
InChIInChI=1S/C23H15Cl2NO6/c1-31-23(30)12-4-7-14(8-5-12)26-19(17-3-2-10-32-17)18(21(28)22(26)29)20(27)13-6-9-15(24)16(25)11-13/h2-11,19,27H,1H3/b20-18-
InChIKeyWPGPVEYLCBVJPS-ZZEZOPTASA-N
XLogP5.00
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.28
LogP ≤ 55.00
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'}

Analyze methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607310
methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607335
methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607321
(4Z)-1-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654808
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654593
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-phenylpyrrolidine-2,3-dione
CID 108654620
methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607319
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655135
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108607163
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108685542
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108653751
methyl 4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598445

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108607338) is methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2ccco2)cc1.
What is the InChIKey of methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is WPGPVEYLCBVJPS-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H15Cl2NO6/c1-31-23(30)12-4-7-14(8-5-12)26-19(17-3-2-10-32-17)18(21(28)22(26)29)20(27)13-6-9-15(24)16(25)11-13/h2-11,19,27H,1H3/b20-18-.
What are the key properties of methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 472.28 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108607338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).