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

C25H20BrNO4 — CID 108579396

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(/O)c2ccc(Br)cc2)C(=O)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C25H20BrNO4/c1-15-7-13-18(14-8-15)27-22(19-5-3-4-6-20(19)31-2)21(24(29)25(27)30)23(28)16-9-11-17(26)12-10-16/h3-14,22,28H,1-2H3/b23-21-
InChIKeyKFGHCRTZXGZWOF-LNVKXUELSA-N
MW478.34 g/mol
LogP5.39
Rot. Bonds4

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108579396) has the molecular formula C25H20BrNO4 and a molecular weight of 478.34 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108579396
Molecular FormulaC25H20BrNO4
Molecular Weight478.34 g/mol
Exact Mass477.06
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(/O)c2ccc(Br)cc2)C(=O)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C25H20BrNO4/c1-15-7-13-18(14-8-15)27-22(19-5-3-4-6-20(19)31-2)21(24(29)25(27)30)23(28)16-9-11-17(26)12-10-16/h3-14,22,28H,1-2H3/b23-21-
InChIKeyKFGHCRTZXGZWOF-LNVKXUELSA-N
XLogP5.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.34
LogP ≤ 55.39
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'}

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Related Compounds

(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579402
(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578794
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108579656
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579397
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579407
(4Z)-1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 58044946
5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4315797
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98166707
methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667466
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579440
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 40616410
(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678546

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione (CID 108579396) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(/O)c2ccc(Br)cc2)C(=O)C(=O)N1c1ccc(C)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is KFGHCRTZXGZWOF-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20BrNO4/c1-15-7-13-18(14-8-15)27-22(19-5-3-4-6-20(19)31-2)21(24(29)25(27)30)23(28)16-9-11-17(26)12-10-16/h3-14,22,28H,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 478.34 g/mol, XLogP of 5.39, 4 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-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108579396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).