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

C30H28BrNO6 — CID 108717889

IUPACmethyl 4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Br)c3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H28BrNO6/c1-30(2,3)20-11-6-17(7-12-20)25-24(26(33)19-10-15-23(37-4)22(31)16-19)27(34)28(35)32(25)21-13-8-18(9-14-21)29(36)38-5/h6-16,25,33H,1-5H3/b26-24-
InChIKeyYXACTDZVAFCWDL-LCUIJRPUSA-N
MW578.46 g/mol
LogP6.17
Rot. Bonds5

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

methyl 4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108717889) has the molecular formula C30H28BrNO6 and a molecular weight of 578.46 g/mol. Its IUPAC name is methyl 4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108717889
Molecular FormulaC30H28BrNO6
Molecular Weight578.46 g/mol
Exact Mass577.11
IUPAC Namemethyl 4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Br)c3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H28BrNO6/c1-30(2,3)20-11-6-17(7-12-20)25-24(26(33)19-10-15-23(37-4)22(31)16-19)27(34)28(35)32(25)21-13-8-18(9-14-21)29(36)38-5/h6-16,25,33H,1-5H3/b26-24-
InChIKeyYXACTDZVAFCWDL-LCUIJRPUSA-N
XLogP6.17
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.46
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665375
methyl 4-[(3Z)-3-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108717816
methyl 4-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108717818
methyl 4-[(3Z)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108706018
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108706783
[4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687759
methyl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683368
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670760
methyl 4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598445
4-[(3Z)-2-(4-tert-butylphenyl)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670866
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620894
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632485

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108717889) is methyl 4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(Br)c3)C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is YXACTDZVAFCWDL-LCUIJRPUSA-N. The full InChI is InChI=1S/C30H28BrNO6/c1-30(2,3)20-11-6-17(7-12-20)25-24(26(33)19-10-15-23(37-4)22(31)16-19)27(34)28(35)32(25)21-13-8-18(9-14-21)29(36)38-5/h6-16,25,33H,1-5H3/b26-24-.
What are the key properties of methyl 4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 578.46 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108717889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).