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

C26H28BrNO3 — CID 108649414

IUPAC(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C26H28BrNO3/c1-3-17-9-11-18(12-10-17)23-22(24(29)19-13-14-21(27)16(2)15-19)25(30)26(31)28(23)20-7-5-4-6-8-20/h9-15,20,23,29H,3-8H2,1-2H3/b24-22-
InChIKeyTUSDODNRROIDLL-GYHWCHFESA-N
MW482.42 g/mol
LogP6.07
Rot. Bonds4

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

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108649414) has the molecular formula C26H28BrNO3 and a molecular weight of 482.42 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-ethylphenyl)pyrrolidine-2,3-dione
PubChem CID108649414
Molecular FormulaC26H28BrNO3
Molecular Weight482.42 g/mol
Exact Mass481.13
IUPAC Name(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C26H28BrNO3/c1-3-17-9-11-18(12-10-17)23-22(24(29)19-13-14-21(27)16(2)15-19)25(30)26(31)28(23)20-7-5-4-6-8-20/h9-15,20,23,29H,3-8H2,1-2H3/b24-22-
InChIKeyTUSDODNRROIDLL-GYHWCHFESA-N
XLogP6.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.42
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108581604
(4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649476
(4Z)-1-cyclohexyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640181
(4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108649475
(4Z)-1-cyclopentyl-5-(4-ethylphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108649994
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660191
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613461
(4Z)-1-cyclopentyl-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635251
(4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108580325
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-cyclopentyl-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108597233
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione
CID 108640237
(4Z)-1-cyclohexyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634589

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 108649414) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-ethylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-ethylphenyl)pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The InChIKey is TUSDODNRROIDLL-GYHWCHFESA-N. The full InChI is InChI=1S/C26H28BrNO3/c1-3-17-9-11-18(12-10-17)23-22(24(29)19-13-14-21(27)16(2)15-19)25(30)26(31)28(23)20-7-5-4-6-8-20/h9-15,20,23,29H,3-8H2,1-2H3/b24-22-.
What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 482.42 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108649414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).