(4E)-1-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

C29H29ClN2O3 — CID 108705695

IUPAC(4E)-1-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
SMILESCN(C)c1ccc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H29ClN2O3/c1-29(2,3)20-11-15-23(16-12-20)32-25(18-9-13-22(14-10-18)31(4)5)24(27(34)28(32)35)26(33)19-7-6-8-21(30)17-19/h6-17,25,33H,1-5H3/b26-24+
InChIKeyCWQQIRNYGUCHSQ-SHHOIMCASA-N
MW489.02 g/mol
LogP6.33
Rot. Bonds4

About (4E)-1-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

(4E)-1-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (PubChem CID 108705695) has the molecular formula C29H29ClN2O3 and a molecular weight of 489.02 g/mol. Its IUPAC name is (4E)-1-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
PubChem CID108705695
Molecular FormulaC29H29ClN2O3
Molecular Weight489.02 g/mol
Exact Mass488.19
IUPAC Name(4E)-1-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
SMILESCN(C)c1ccc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H29ClN2O3/c1-29(2,3)20-11-15-23(16-12-20)32-25(18-9-13-22(14-10-18)31(4)5)24(27(34)28(32)35)26(33)19-7-6-8-21(30)17-19/h6-17,25,33H,1-5H3/b26-24+
InChIKeyCWQQIRNYGUCHSQ-SHHOIMCASA-N
XLogP6.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 56.33
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)-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-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108581070
(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108717246
(4Z)-1-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108705685
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606283
(4Z)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108717211
(4E)-1-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108705684
(5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 1108816
(5R)-1-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 7421585
(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108706750
(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 (4E)-1-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (CID 108705695) is (4E)-1-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is CN(C)c1ccc(C2/C(=C(\O)c3cccc(Cl)c3)C(=O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4E)-1-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?
The InChIKey is CWQQIRNYGUCHSQ-SHHOIMCASA-N. The full InChI is InChI=1S/C29H29ClN2O3/c1-29(2,3)20-11-15-23(16-12-20)32-25(18-9-13-22(14-10-18)31(4)5)24(27(34)28(32)35)26(33)19-7-6-8-21(30)17-19/h6-17,25,33H,1-5H3/b26-24+.
What are the key properties of (4E)-1-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?
(4E)-1-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione has a molecular weight of 489.02 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-tert-butylphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108705695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).