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

C30H28BrNO5 — CID 108717816

IUPACmethyl 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Br)c(C)c3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H28BrNO5/c1-17-16-20(10-15-23(17)31)26(33)24-25(18-6-11-21(12-7-18)30(2,3)4)32(28(35)27(24)34)22-13-8-19(9-14-22)29(36)37-5/h6-16,25,33H,1-5H3/b26-24-
InChIKeyQCKHZXSDJCNJMU-LCUIJRPUSA-N
MW562.46 g/mol
LogP6.47
Rot. Bonds4

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

methyl 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108717816) has the molecular formula C30H28BrNO5 and a molecular weight of 562.46 g/mol. Its IUPAC name is methyl 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108717816
Molecular FormulaC30H28BrNO5
Molecular Weight562.46 g/mol
Exact Mass561.12
IUPAC Namemethyl 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Br)c(C)c3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H28BrNO5/c1-17-16-20(10-15-23(17)31)26(33)24-25(18-6-11-21(12-7-18)30(2,3)4)32(28(35)27(24)34)22-13-8-19(9-14-22)29(36)37-5/h6-16,25,33H,1-5H3/b26-24-
InChIKeyQCKHZXSDJCNJMU-LCUIJRPUSA-N
XLogP6.47
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 56.47
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

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670760
methyl 4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108717889
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720422
methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108717818
(4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665320
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674848
methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108717894
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108642464
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665375
(4Z)-1-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665339
(4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720440
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575898

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108717816) is methyl 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Br)c(C)c3)C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is QCKHZXSDJCNJMU-LCUIJRPUSA-N. The full InChI is InChI=1S/C30H28BrNO5/c1-17-16-20(10-15-23(17)31)26(33)24-25(18-6-11-21(12-7-18)30(2,3)4)32(28(35)27(24)34)22-13-8-19(9-14-22)29(36)37-5/h6-16,25,33H,1-5H3/b26-24-.
What are the key properties of methyl 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 562.46 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108717816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).