(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C32H35NO4 — CID 108598084

IUPAC(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(C)(C)C)cc3)C2c2ccccc2)cc1C(C)C
InChIInChI=1S/C32H35NO4/c1-19(2)24-18-25(20(3)17-26(24)37-7)29(34)27-28(21-11-9-8-10-12-21)33(31(36)30(27)35)23-15-13-22(14-16-23)32(4,5)6/h8-19,28,34H,1-7H3/b29-27+
InChIKeyTYUKPVQQHIAAJY-ORIPQNMZSA-N
MW497.64 g/mol
LogP7.05
Rot. Bonds5

About (4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108598084) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is (4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108598084
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC Name(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(C)(C)C)cc3)C2c2ccccc2)cc1C(C)C
InChIInChI=1S/C32H35NO4/c1-19(2)24-18-25(20(3)17-26(24)37-7)29(34)27-28(21-11-9-8-10-12-21)33(31(36)30(27)35)23-15-13-22(14-16-23)32(4,5)6/h8-19,28,34H,1-7H3/b29-27+
InChIKeyTYUKPVQQHIAAJY-ORIPQNMZSA-N
XLogP7.05
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 ≤ 57.05
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)-5-(4-tert-butylphenyl)-1-(3-chloro-4-methylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108718783
N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide
CID 108599030
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108685355
methyl 3-[(3E)-2-(4-tert-butylphenyl)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108718002
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586046
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680752
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629721
[4-[(3E)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687698
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575478
(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590992
(4E)-1-(4-chlorophenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629806
(4E)-1-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632685

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108598084) is (4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(C)(C)C)cc3)C2c2ccccc2)cc1C(C)C.
What is the InChIKey of (4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is TYUKPVQQHIAAJY-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H35NO4/c1-19(2)24-18-25(20(3)17-26(24)37-7)29(34)27-28(21-11-9-8-10-12-21)33(31(36)30(27)35)23-15-13-22(14-16-23)32(4,5)6/h8-19,28,34H,1-7H3/b29-27+.
What are the key properties of (4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 497.64 g/mol, XLogP of 7.05, 5 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-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108598084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).