(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione

C25H20Cl2N2O3 — CID 108597850

IUPAC(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione
SMILESCN(C)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2ccccc2)cc1
InChIInChI=1S/C25H20Cl2N2O3/c1-28(2)17-9-11-18(12-10-17)29-22(15-6-4-3-5-7-15)21(24(31)25(29)32)23(30)16-8-13-19(26)20(27)14-16/h3-14,22,30H,1-2H3/b23-21-
InChIKeyHLSVLLBRASGQRX-LNVKXUELSA-N
MW467.35 g/mol
LogP5.69
Rot. Bonds4

About (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione

(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108597850) has the molecular formula C25H20Cl2N2O3 and a molecular weight of 467.35 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione
PubChem CID108597850
Molecular FormulaC25H20Cl2N2O3
Molecular Weight467.35 g/mol
Exact Mass466.09
IUPAC Name(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione
SMILESCN(C)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2ccccc2)cc1
InChIInChI=1S/C25H20Cl2N2O3/c1-28(2)17-9-11-18(12-10-17)29-22(15-6-4-3-5-7-15)21(24(31)25(29)32)23(30)16-8-13-19(26)20(27)14-16/h3-14,22,30H,1-2H3/b23-21-
InChIKeyHLSVLLBRASGQRX-LNVKXUELSA-N
XLogP5.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108717246
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639134
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588933
(5R)-1-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 7421585
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592803
(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 1108816
(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597830
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597869
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592843
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108581070
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108710255
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679641

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione (CID 108597850) is (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione is CN(C)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(Cl)c3)C2c2ccccc2)cc1.
What is the InChIKey of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is HLSVLLBRASGQRX-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3/c1-28(2)17-9-11-18(12-10-17)29-22(15-6-4-3-5-7-15)21(24(31)25(29)32)23(30)16-8-13-19(26)20(27)14-16/h3-14,22,30H,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 467.35 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108597850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).