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

C26H21BrClNO4 — CID 5292690

IUPAC(4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C26H21BrClNO4/c1-3-33-20-12-7-16(8-13-20)23-22(24(30)17-5-9-18(28)10-6-17)25(31)26(32)29(23)19-11-4-15(2)21(27)14-19/h4-14,23,30H,3H2,1-2H3/b24-22-
InChIKeyGWEHJPVVJGHEQN-GYHWCHFESA-N
MW526.81 g/mol
LogP6.44
Rot. Bonds5

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

(4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5292690) has the molecular formula C26H21BrClNO4 and a molecular weight of 526.81 g/mol. Its IUPAC name is (4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID5292690
Molecular FormulaC26H21BrClNO4
Molecular Weight526.81 g/mol
Exact Mass525.03
IUPAC Name(4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C26H21BrClNO4/c1-3-33-20-12-7-16(8-13-20)23-22(24(30)17-5-9-18(28)10-6-17)25(31)26(32)29(23)19-11-4-15(2)21(27)14-19/h4-14,23,30H,3H2,1-2H3/b24-22-
InChIKeyGWEHJPVVJGHEQN-GYHWCHFESA-N
XLogP6.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 56.44
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

(4E)-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108674976
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108594931
(4E)-1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675062
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674848
(4Z)-1-(4-chlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674974
1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3626285
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108678852
(4E)-1-(3-bromo-4-methylphenyl)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 126842854
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665517
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593803
(4E)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6082982
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594835

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 5292690) is (4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(C)c(Br)c2)cc1.
What is the InChIKey of (4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is GWEHJPVVJGHEQN-GYHWCHFESA-N. The full InChI is InChI=1S/C26H21BrClNO4/c1-3-33-20-12-7-16(8-13-20)23-22(24(30)17-5-9-18(28)10-6-17)25(31)26(32)29(23)19-11-4-15(2)21(27)14-19/h4-14,23,30H,3H2,1-2H3/b24-22-.
What are the key properties of (4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 526.81 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-bromo-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5292690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).