(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione

C30H30BrNO4 — CID 108719148

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(CCN2C(=O)C(=O)/C(=C(\O)c3ccc(Br)cc3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H30BrNO4/c1-30(2,3)22-11-7-20(8-12-22)26-25(27(33)21-9-13-23(31)14-10-21)28(34)29(35)32(26)18-17-19-5-15-24(36-4)16-6-19/h5-16,26,33H,17-18H2,1-4H3/b27-25-
InChIKeyQSTCMZNYQYCDDS-RFBIWTDZSA-N
MW548.48 g/mol
LogP6.42
Rot. Bonds6

About (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione (PubChem CID 108719148) has the molecular formula C30H30BrNO4 and a molecular weight of 548.48 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
PubChem CID108719148
Molecular FormulaC30H30BrNO4
Molecular Weight548.48 g/mol
Exact Mass547.14
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(CCN2C(=O)C(=O)/C(=C(\O)c3ccc(Br)cc3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C30H30BrNO4/c1-30(2,3)22-11-7-20(8-12-22)26-25(27(33)21-9-13-23(31)14-10-21)28(34)29(35)32(26)18-17-19-5-15-24(36-4)16-6-19/h5-16,26,33H,17-18H2,1-4H3/b27-25-
InChIKeyQSTCMZNYQYCDDS-RFBIWTDZSA-N
XLogP6.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3403995
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719149
4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide
CID 124891337
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1112525
(4E,5S)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98375550
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98378685
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 2918911
(4E)-4-[hydroxy(phenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 57398000
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719178
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719111
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(4-methoxyphenoxy)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697381
5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 76538097

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione (CID 108719148) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione is COc1ccc(CCN2C(=O)C(=O)/C(=C(\O)c3ccc(Br)cc3)C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?
The InChIKey is QSTCMZNYQYCDDS-RFBIWTDZSA-N. The full InChI is InChI=1S/C30H30BrNO4/c1-30(2,3)22-11-7-20(8-12-22)26-25(27(33)21-9-13-23(31)14-10-21)28(34)29(35)32(26)18-17-19-5-15-24(36-4)16-6-19/h5-16,26,33H,17-18H2,1-4H3/b27-25-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 548.48 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).