(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione

C25H20BrNO5 — CID 40616410

IUPAC(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccccc2)c1
InChIInChI=1S/C25H20BrNO5/c1-31-18-12-13-20(32-2)19(14-18)22-21(23(28)15-8-10-16(26)11-9-15)24(29)25(30)27(22)17-6-4-3-5-7-17/h3-14,22,28H,1-2H3/t22-/m1/s1
InChIKeyBDHQZVPZJDHLGV-JOCHJYFZSA-N
MW494.34 g/mol
LogP5.09
Rot. Bonds5

About (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione

(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione (PubChem CID 40616410) has the molecular formula C25H20BrNO5 and a molecular weight of 494.34 g/mol. Its IUPAC name is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
PubChem CID40616410
Molecular FormulaC25H20BrNO5
Molecular Weight494.34 g/mol
Exact Mass493.05
IUPAC Name(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccccc2)c1
InChIInChI=1S/C25H20BrNO5/c1-31-18-12-13-20(32-2)19(14-18)22-21(23(28)15-8-10-16(26)11-9-15)24(29)25(30)27(22)17-6-4-3-5-7-17/h3-14,22,28H,1-2H3/t22-/m1/s1
InChIKeyBDHQZVPZJDHLGV-JOCHJYFZSA-N
XLogP5.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.34
LogP ≤ 55.09
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

(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678546
5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 2888952
(4Z)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 6614942
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579396
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98377511
5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5123298
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108683894
methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667515
(5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 41032632
5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3802453
1-(3-bromo-4-methylphenyl)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4223306
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 1108822

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione (CID 40616410) is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione is COc1ccc(OC)c([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccccc2)c1.
What is the InChIKey of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
The InChIKey is BDHQZVPZJDHLGV-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20BrNO5/c1-31-18-12-13-20(32-2)19(14-18)22-21(23(28)15-8-10-16(26)11-9-15)24(29)25(30)27(22)17-6-4-3-5-7-17/h3-14,22,28H,1-2H3/t22-/m1/s1.
What are the key properties of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione?
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione has a molecular weight of 494.34 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2,5-dimethoxyphenyl)-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 40616410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).