methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate

C23H22ClNO7 — CID 6017152

IUPACmethyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOCCO)cc1
InChIInChI=1S/C23H22ClNO7/c1-31-23(30)16-4-2-14(3-5-16)19-18(20(27)15-6-8-17(24)9-7-15)21(28)22(29)25(19)10-12-32-13-11-26/h2-9,19,26-27H,10-13H2,1H3/b20-18+
InChIKeyHCPHSZZILQCKHI-CZIZESTLSA-N
MW459.88 g/mol
LogP2.56
Rot. Bonds8

About methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 6017152) has the molecular formula C23H22ClNO7 and a molecular weight of 459.88 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID6017152
Molecular FormulaC23H22ClNO7
Molecular Weight459.88 g/mol
Exact Mass459.11
IUPAC Namemethyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOCCO)cc1
InChIInChI=1S/C23H22ClNO7/c1-31-23(30)16-4-2-14(3-5-16)19-18(20(27)15-6-8-17(24)9-7-15)21(28)22(29)25(19)10-12-32-13-11-26/h2-9,19,26-27H,10-13H2,1H3/b20-18+
InChIKeyHCPHSZZILQCKHI-CZIZESTLSA-N
XLogP2.56
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 6177408
methyl 4-[(2S)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 41078147
methyl 4-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 92823353
(5S)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 40984511
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 4650856
methyl 4-[1-[2-(2-hydroxyethoxy)ethyl]-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 4310040
methyl 4-[3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 74836489
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 41084803
methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 51855467
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108649039
(4Z)-5-(4-chlorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6161755
(4E)-5-(4-ethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 6139946

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 6017152) is methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOCCO)cc1.
What is the InChIKey of methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is HCPHSZZILQCKHI-CZIZESTLSA-N. The full InChI is InChI=1S/C23H22ClNO7/c1-31-23(30)16-4-2-14(3-5-16)19-18(20(27)15-6-8-17(24)9-7-15)21(28)22(29)25(19)10-12-32-13-11-26/h2-9,19,26-27H,10-13H2,1H3/b20-18+.
What are the key properties of methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 459.88 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 6017152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).