(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C24H18BrNO4 — CID 108678546

IUPAC(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Br)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C24H18BrNO4/c1-30-19-13-7-16(8-14-19)22(27)20-21(15-5-3-2-4-6-15)26(24(29)23(20)28)18-11-9-17(25)10-12-18/h2-14,21,27H,1H3/b22-20+
InChIKeyJCVHFPODNDAYRG-LSDHQDQOSA-N
MW464.32 g/mol
LogP5.08
Rot. Bonds4

About (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108678546) has the molecular formula C24H18BrNO4 and a molecular weight of 464.32 g/mol. Its IUPAC name is (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108678546
Molecular FormulaC24H18BrNO4
Molecular Weight464.32 g/mol
Exact Mass463.04
IUPAC Name(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Br)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C24H18BrNO4/c1-30-19-13-7-16(8-14-19)22(27)20-21(15-5-3-2-4-6-15)26(24(29)23(20)28)18-11-9-17(25)10-12-18/h2-14,21,27H,1H3/b22-20+
InChIKeyJCVHFPODNDAYRG-LSDHQDQOSA-N
XLogP5.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.32
LogP ≤ 55.08
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

(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377511
5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3779345
4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzaldehyde
CID 59447774
(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678537
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575840
(4E,5S)-1,5-bis(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98166339
(5S)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 7420614
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638954
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441845
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638360
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 40616410
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98327994

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108678546) is (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Br)cc3)C2c2ccccc2)cc1.
What is the InChIKey of (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is JCVHFPODNDAYRG-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H18BrNO4/c1-30-19-13-7-16(8-14-19)22(27)20-21(15-5-3-2-4-6-15)26(24(29)23(20)28)18-11-9-17(25)10-12-18/h2-14,21,27H,1H3/b22-20+.
What are the key properties of (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 464.32 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108678546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).