methyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

C33H35NO7 — CID 108717837

IUPACmethyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OC)cc3)C2c2ccc(C(C)(C)C)cc2)c(OCC)c1
InChIInChI=1S/C33H35NO7/c1-7-40-24-17-18-25(26(19-24)41-8-2)29(35)27-28(20-9-13-22(14-10-20)33(3,4)5)34(31(37)30(27)36)23-15-11-21(12-16-23)32(38)39-6/h9-19,28,35H,7-8H2,1-6H3/b29-27-
InChIKeyWNTAXIYMQVGSNU-OHYPFYFLSA-N
MW557.64 g/mol
LogP6.19
Rot. Bonds8

About methyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108717837) has the molecular formula C33H35NO7 and a molecular weight of 557.64 g/mol. Its IUPAC name is methyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108717837
Molecular FormulaC33H35NO7
Molecular Weight557.64 g/mol
Exact Mass557.24
IUPAC Namemethyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OC)cc3)C2c2ccc(C(C)(C)C)cc2)c(OCC)c1
InChIInChI=1S/C33H35NO7/c1-7-40-24-17-18-25(26(19-24)41-8-2)29(35)27-28(20-9-13-22(14-10-20)33(3,4)5)34(31(37)30(27)36)23-15-11-21(12-16-23)32(38)39-6/h9-19,28,35H,7-8H2,1-6H3/b29-27-
InChIKeyWNTAXIYMQVGSNU-OHYPFYFLSA-N
XLogP6.19
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 56.19
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

methyl 4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598441
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108718531
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108717228
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108717402
4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670868
(4E)-1-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665343
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108718261
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1,5-bis[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108668434
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674868
methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108717818
(4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670771
methyl 4-[(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598427

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108717837) is methyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OC)cc3)C2c2ccc(C(C)(C)C)cc2)c(OCC)c1.
What is the InChIKey of methyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is WNTAXIYMQVGSNU-OHYPFYFLSA-N. The full InChI is InChI=1S/C33H35NO7/c1-7-40-24-17-18-25(26(19-24)41-8-2)29(35)27-28(20-9-13-22(14-10-20)33(3,4)5)34(31(37)30(27)36)23-15-11-21(12-16-23)32(38)39-6/h9-19,28,35H,7-8H2,1-6H3/b29-27-.
What are the key properties of methyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 557.64 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108717837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).