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

C26H23ClN2O3 — CID 108581070

IUPAC(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C26H23ClN2O3/c1-16-7-11-21(12-8-16)29-23(17-9-13-20(14-10-17)28(2)3)22(25(31)26(29)32)24(30)18-5-4-6-19(27)15-18/h4-15,23,30H,1-3H3/b24-22-
InChIKeyUABYTTHTBJLVRH-GYHWCHFESA-N
MW446.93 g/mol
LogP5.34
Rot. Bonds4

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

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108581070) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108581070
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C26H23ClN2O3/c1-16-7-11-21(12-8-16)29-23(17-9-13-20(14-10-17)28(2)3)22(25(31)26(29)32)24(30)18-5-4-6-19(27)15-18/h4-15,23,30H,1-3H3/b24-22-
InChIKeyUABYTTHTBJLVRH-GYHWCHFESA-N
XLogP5.34
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.34
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-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108705695
(4Z)-5-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108717235
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616802
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606283
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108576186
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 23742003
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108581036
(5R)-1-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 7421585
(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 1108816
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108581061
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108710244
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108680942

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione (CID 108581070) is (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is UABYTTHTBJLVRH-GYHWCHFESA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-16-7-11-21(12-8-16)29-23(17-9-13-20(14-10-17)28(2)3)22(25(31)26(29)32)24(30)18-5-4-6-19(27)15-18/h4-15,23,30H,1-3H3/b24-22-.
What are the key properties of (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 446.93 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108581070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).