methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

C29H27NO5 — CID 108717818

IUPACmethyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H27NO5/c1-29(2,3)21-14-10-18(11-15-21)24-23(25(31)19-8-6-5-7-9-19)26(32)27(33)30(24)22-16-12-20(13-17-22)28(34)35-4/h5-17,24,31H,1-4H3/b25-23+
InChIKeyPPKKOALYJSKIBK-WJTDDFOZSA-N
MW469.54 g/mol
LogP5.40
Rot. Bonds4

About methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108717818) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108717818
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Namemethyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H27NO5/c1-29(2,3)21-14-10-18(11-15-21)24-23(25(31)19-8-6-5-7-9-19)26(32)27(33)30(24)22-16-12-20(13-17-22)28(34)35-4/h5-17,24,31H,1-4H3/b25-23+
InChIKeyPPKKOALYJSKIBK-WJTDDFOZSA-N
XLogP5.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.40
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 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108717816
methyl 4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108717889
methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667466
(4E)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670675
methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108717894
methyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108717837
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108585576
methyl 3-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108718021
(4E)-1-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665343
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720473
methyl 4-[(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598427
methyl 4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598445

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108717818) is methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is PPKKOALYJSKIBK-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H27NO5/c1-29(2,3)21-14-10-18(11-15-21)24-23(25(31)19-8-6-5-7-9-19)26(32)27(33)30(24)22-16-12-20(13-17-22)28(34)35-4/h5-17,24,31H,1-4H3/b25-23+.
What are the key properties of methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 469.54 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108717818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).