methyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate

C23H23ClN2O6 — CID 28836498

IUPACmethyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(=C(O)c3cc(Cl)ccc3O)C(=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C23H23ClN2O6/c1-25(2)10-11-26-19(13-4-6-14(7-5-13)23(31)32-3)18(21(29)22(26)30)20(28)16-12-15(24)8-9-17(16)27/h4-9,12,19,27-28H,10-11H2,1-3H3/t19-/m0/s1
InChIKeyDUMCYIYLZIGZOL-IBGZPJMESA-N
MW458.90 g/mol
LogP2.82
Rot. Bonds6

About methyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 28836498) has the molecular formula C23H23ClN2O6 and a molecular weight of 458.90 g/mol. Its IUPAC name is methyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID28836498
Molecular FormulaC23H23ClN2O6
Molecular Weight458.90 g/mol
Exact Mass458.12
IUPAC Namemethyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(=C(O)c3cc(Cl)ccc3O)C(=O)C(=O)N2CCN(C)C)cc1
InChIInChI=1S/C23H23ClN2O6/c1-25(2)10-11-26-19(13-4-6-14(7-5-13)23(31)32-3)18(21(29)22(26)30)20(28)16-12-15(24)8-9-17(16)27/h4-9,12,19,27-28H,10-11H2,1-3H3/t19-/m0/s1
InChIKeyDUMCYIYLZIGZOL-IBGZPJMESA-N
XLogP2.82
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-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

(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 28836220
methyl 4-[(2S,3E)-1-[2-(dimethylamino)ethyl]-3-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98355170
methyl 4-[1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 73264035
4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 73263814
(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28836234
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6045030
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108641403
(4Z)-5-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108641418
(4E,5S)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7182438
(5R)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1122874
(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108641397
(4E,5S)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98323804

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 28836498) is methyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc([C@H]2C(=C(O)c3cc(Cl)ccc3O)C(=O)C(=O)N2CCN(C)C)cc1.
What is the InChIKey of methyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is DUMCYIYLZIGZOL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23ClN2O6/c1-25(2)10-11-26-19(13-4-6-14(7-5-13)23(31)32-3)18(21(29)22(26)30)20(28)16-12-15(24)8-9-17(16)27/h4-9,12,19,27-28H,10-11H2,1-3H3/t19-/m0/s1.
What are the key properties of methyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 458.90 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-3-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 28836498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).