(4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C32H35NO4 — CID 108720440

IUPAC(4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)(C)C)cc3)C2c2ccc(OC(C)C)cc2)cc1C
InChIInChI=1S/C32H35NO4/c1-19(2)37-26-16-10-22(11-17-26)28-27(29(34)23-9-8-20(3)21(4)18-23)30(35)31(36)33(28)25-14-12-24(13-15-25)32(5,6)7/h8-19,28,34H,1-7H3/b29-27-
InChIKeyOLNUHCPHUFECGK-OHYPFYFLSA-N
MW497.64 g/mol
LogP7.01
Rot. Bonds5

About (4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108720440) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is (4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108720440
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC Name(4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)(C)C)cc3)C2c2ccc(OC(C)C)cc2)cc1C
InChIInChI=1S/C32H35NO4/c1-19(2)37-26-16-10-22(11-17-26)28-27(29(34)23-9-8-20(3)21(4)18-23)30(35)31(36)33(28)25-14-12-24(13-15-25)32(5,6)7/h8-19,28,34H,1-7H3/b29-27-
InChIKeyOLNUHCPHUFECGK-OHYPFYFLSA-N
XLogP7.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 57.01
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)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720422
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720457
(4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665320
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720473
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108718511
(4E)-1-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108705712
(4Z)-5-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108718296
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665962
(4Z)-1-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-4-[(3,4-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108705685
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670760
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586034
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720421

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108720440) is (4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)(C)C)cc3)C2c2ccc(OC(C)C)cc2)cc1C.
What is the InChIKey of (4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is OLNUHCPHUFECGK-OHYPFYFLSA-N. The full InChI is InChI=1S/C32H35NO4/c1-19(2)37-26-16-10-22(11-17-26)28-27(29(34)23-9-8-20(3)21(4)18-23)30(35)31(36)33(28)25-14-12-24(13-15-25)32(5,6)7/h8-19,28,34H,1-7H3/b29-27-.
What are the key properties of (4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 497.64 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108720440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).