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

C23H17ClN2O6 — CID 3432691

IUPACmethyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1
InChIInChI=1S/C23H17ClN2O6/c1-12-11-17(25-32-12)26-19(13-3-5-15(6-4-13)23(30)31-2)18(21(28)22(26)29)20(27)14-7-9-16(24)10-8-14/h3-11,19,27H,1-2H3
InChIKeyKLZSJFRPTIXXSO-UHFFFAOYSA-N
MW452.85 g/mol
LogP4.05
Rot. Bonds4

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

methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 3432691) has the molecular formula C23H17ClN2O6 and a molecular weight of 452.85 g/mol. Its IUPAC name is methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID3432691
Molecular FormulaC23H17ClN2O6
Molecular Weight452.85 g/mol
Exact Mass452.08
IUPAC Namemethyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1
InChIInChI=1S/C23H17ClN2O6/c1-12-11-17(25-32-12)26-19(13-3-5-15(6-4-13)23(30)31-2)18(21(28)22(26)29)20(27)14-7-9-16(24)10-8-14/h3-11,19,27H,1-2H3
InChIKeyKLZSJFRPTIXXSO-UHFFFAOYSA-N
XLogP4.05
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 54.05
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 2950285
methyl 4-[(2R,3E)-3-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98346374
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98352971
(5S)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 41079215
4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3510764
(4E,5S)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98318706
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6044622
(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98382050
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98332097
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98343982
(5R)-5-(3-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 1288781
5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 4594221

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 3432691) is methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1.
What is the InChIKey of methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is KLZSJFRPTIXXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O6/c1-12-11-17(25-32-12)26-19(13-3-5-15(6-4-13)23(30)31-2)18(21(28)22(26)29)20(27)14-7-9-16(24)10-8-14/h3-11,19,27H,1-2H3.
What are the key properties of methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 452.85 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 3432691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).