methyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C29H27NO5 — CID 108683454

IUPACmethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCc1ccc(C2/C(=C(\O)c3ccc(C)c(C)c3)C(=O)C(=O)N2c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C29H27NO5/c1-5-19-10-13-20(14-11-19)25-24(26(31)21-12-9-17(2)18(3)15-21)27(32)28(33)30(25)23-8-6-7-22(16-23)29(34)35-4/h6-16,25,31H,5H2,1-4H3/b26-24+
InChIKeySZVGQMCVLOILDY-SHHOIMCASA-N
MW469.54 g/mol
LogP5.28
Rot. Bonds5

About methyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108683454) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108683454
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Namemethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCc1ccc(C2/C(=C(\O)c3ccc(C)c(C)c3)C(=O)C(=O)N2c2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C29H27NO5/c1-5-19-10-13-20(14-11-19)25-24(26(31)21-12-9-17(2)18(3)15-21)27(32)28(33)30(25)23-8-6-7-22(16-23)29(34)35-4/h6-16,25,31H,5H2,1-4H3/b26-24+
InChIKeySZVGQMCVLOILDY-SHHOIMCASA-N
XLogP5.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683468
ethyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669388
methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683478
methyl 3-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683430
methyl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683368
methyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598651
methyl 3-[(3E)-3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665690
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674431
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108649187
(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632951
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108649208
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683193

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108683454) is methyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCc1ccc(C2/C(=C(\O)c3ccc(C)c(C)c3)C(=O)C(=O)N2c2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is SZVGQMCVLOILDY-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27NO5/c1-5-19-10-13-20(14-11-19)25-24(26(31)21-12-9-17(2)18(3)15-21)27(32)28(33)30(25)23-8-6-7-22(16-23)29(34)35-4/h6-16,25,31H,5H2,1-4H3/b26-24+.
What are the key properties of methyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 469.54 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108683454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).