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

C25H26BrNO4 — CID 108613461

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2C2CCCCC2)c1
InChIInChI=1S/C25H26BrNO4/c1-15-13-17(11-12-20(15)26)23(28)21-22(16-7-6-10-19(14-16)31-2)27(25(30)24(21)29)18-8-4-3-5-9-18/h6-7,10-14,18,22,28H,3-5,8-9H2,1-2H3/b23-21-
InChIKeyJIYSKKPGADLIFD-LNVKXUELSA-N
MW484.39 g/mol
LogP5.52
Rot. Bonds4

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

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108613461) has the molecular formula C25H26BrNO4 and a molecular weight of 484.39 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108613461
Molecular FormulaC25H26BrNO4
Molecular Weight484.39 g/mol
Exact Mass483.10
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2C2CCCCC2)c1
InChIInChI=1S/C25H26BrNO4/c1-15-13-17(11-12-20(15)26)23(28)21-22(16-7-6-10-19(14-16)31-2)27(25(30)24(21)29)18-8-4-3-5-9-18/h6-7,10-14,18,22,28H,3-5,8-9H2,1-2H3/b23-21-
InChIKeyJIYSKKPGADLIFD-LNVKXUELSA-N
XLogP5.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 55.52
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)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613463
(4Z)-1-cyclopentyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586846
(4Z)-1-cyclopentyl-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614066
(4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614009
(4E)-1-cyclopentyl-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586866
(4Z)-1-cyclopentyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636903
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108649414
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108581604
(4Z)-1-cyclopentyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586843
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione
CID 108640237
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108613831
(4E)-1-cyclohexyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613533

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108613461) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2C2CCCCC2)c1.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is JIYSKKPGADLIFD-LNVKXUELSA-N. The full InChI is InChI=1S/C25H26BrNO4/c1-15-13-17(11-12-20(15)26)23(28)21-22(16-7-6-10-19(14-16)31-2)27(25(30)24(21)29)18-8-4-3-5-9-18/h6-7,10-14,18,22,28H,3-5,8-9H2,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 484.39 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108613461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).