(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione

C22H19BrClNO3 — CID 108641736

IUPAC(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCC2)C(c2ccc(Cl)cc2)/C1=C(/O)c1ccc(Br)cc1
InChIInChI=1S/C22H19BrClNO3/c23-15-9-5-14(6-10-15)20(26)18-19(13-7-11-16(24)12-8-13)25(22(28)21(18)27)17-3-1-2-4-17/h5-12,17,19,26H,1-4H2/b20-18-
InChIKeyRFYWNDUFJLOUKG-ZZEZOPTASA-N
MW460.76 g/mol
LogP5.47
Rot. Bonds3

About (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione (PubChem CID 108641736) has the molecular formula C22H19BrClNO3 and a molecular weight of 460.76 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione
PubChem CID108641736
Molecular FormulaC22H19BrClNO3
Molecular Weight460.76 g/mol
Exact Mass459.02
IUPAC Name(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(C2CCCC2)C(c2ccc(Cl)cc2)/C1=C(/O)c1ccc(Br)cc1
InChIInChI=1S/C22H19BrClNO3/c23-15-9-5-14(6-10-15)20(26)18-19(13-7-11-16(24)12-8-13)25(22(28)21(18)27)17-3-1-2-4-17/h5-12,17,19,26H,1-4H2/b20-18-
InChIKeyRFYWNDUFJLOUKG-ZZEZOPTASA-N
XLogP5.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.76
LogP ≤ 55.47
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-bromophenyl)-hydroxymethylidene]-1-cyclohexyl-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617375
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634590
(4Z)-5-(4-chlorophenyl)-1-cyclopentyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108641737
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600501
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclohexylpyrrolidine-2,3-dione
CID 108596993
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648868
(4Z)-5-(4-chlorophenyl)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 108641711
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600492
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631769
(4E)-5-(4-chlorophenyl)-1-cyclopentyl-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108641731
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108600493
(4Z)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640166

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione (CID 108641736) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione is O=C1C(=O)N(C2CCCC2)C(c2ccc(Cl)cc2)/C1=C(/O)c1ccc(Br)cc1.
What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione?
The InChIKey is RFYWNDUFJLOUKG-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H19BrClNO3/c23-15-9-5-14(6-10-15)20(26)18-19(13-7-11-16(24)12-8-13)25(22(28)21(18)27)17-3-1-2-4-17/h5-12,17,19,26H,1-4H2/b20-18-.
What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione?
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione has a molecular weight of 460.76 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108641736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).