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

C24H24BrNO4 — CID 108640237

IUPAC(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccccc2)cc1Br
InChIInChI=1S/C24H24BrNO4/c1-30-19-13-12-16(14-18(19)25)22(27)20-21(15-8-4-2-5-9-15)26(24(29)23(20)28)17-10-6-3-7-11-17/h2,4-5,8-9,12-14,17,21,27H,3,6-7,10-11H2,1H3/b22-20-
InChIKeyRTKHQQLSUJZNJU-XDOYNYLZSA-N
MW470.36 g/mol
LogP5.21
Rot. Bonds4

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

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione (PubChem CID 108640237) has the molecular formula C24H24BrNO4 and a molecular weight of 470.36 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione
PubChem CID108640237
Molecular FormulaC24H24BrNO4
Molecular Weight470.36 g/mol
Exact Mass469.09
IUPAC Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccccc2)cc1Br
InChIInChI=1S/C24H24BrNO4/c1-30-19-13-12-16(14-18(19)25)22(27)20-21(15-8-4-2-5-9-15)26(24(29)23(20)28)17-10-6-3-7-11-17/h2,4-5,8-9,12-14,17,21,27H,3,6-7,10-11H2,1H3/b22-20-
InChIKeyRTKHQQLSUJZNJU-XDOYNYLZSA-N
XLogP5.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 55.21
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-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634624
(4Z)-1-cyclohexyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619651
(4Z)-1-cyclohexyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648103
(4Z)-1-cyclopentyl-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620434
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617371
(4Z)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640166
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619657
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-cyclohexyl-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613461
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640827
(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651790
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613004
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648855

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione (CID 108640237) is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2ccccc2)cc1Br.
What is the InChIKey of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione?
The InChIKey is RTKHQQLSUJZNJU-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H24BrNO4/c1-30-19-13-12-16(14-18(19)25)22(27)20-21(15-8-4-2-5-9-15)26(24(29)23(20)28)17-10-6-3-7-11-17/h2,4-5,8-9,12-14,17,21,27H,3,6-7,10-11H2,1H3/b22-20-.
What are the key properties of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione?
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione has a molecular weight of 470.36 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108640237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).