(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C31H33NO3 — CID 108679721

IUPAC(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(C(C)C)cc2)cc1C
InChIInChI=1S/C31H33NO3/c1-18(2)22-9-11-24(12-10-22)28-27(29(33)25-8-7-20(5)21(6)17-25)30(34)31(35)32(28)26-15-13-23(14-16-26)19(3)4/h7-19,28,33H,1-6H3/b29-27-
InChIKeyKZKUPHVTJKLZGO-OHYPFYFLSA-N
MW467.61 g/mol
LogP7.18
Rot. Bonds5

About (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108679721) has the molecular formula C31H33NO3 and a molecular weight of 467.61 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108679721
Molecular FormulaC31H33NO3
Molecular Weight467.61 g/mol
Exact Mass467.25
IUPAC Name(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(C(C)C)cc2)cc1C
InChIInChI=1S/C31H33NO3/c1-18(2)22-9-11-24(12-10-22)28-27(29(33)25-8-7-20(5)21(6)17-25)30(34)31(35)32(28)26-15-13-23(14-16-26)19(3)4/h7-19,28,33H,1-6H3/b29-27-
InChIKeyKZKUPHVTJKLZGO-OHYPFYFLSA-N
XLogP7.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 57.18
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)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720440
1-(4-chloro-3-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 73122590
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108710015
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679712
(4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108717379
(4Z)-1-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108705685
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-pentyl-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108644037
(4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665320
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679641
(4E)-5-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108710408
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638625
(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679652

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108679721) is (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(C(C)C)cc2)cc1C.
What is the InChIKey of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is KZKUPHVTJKLZGO-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H33NO3/c1-18(2)22-9-11-24(12-10-22)28-27(29(33)25-8-7-20(5)21(6)17-25)30(34)31(35)32(28)26-15-13-23(14-16-26)19(3)4/h7-19,28,33H,1-6H3/b29-27-.
What are the key properties of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 467.61 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108679721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).