(4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

C29H29NO4 — CID 108598079

IUPAC(4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(C)(C)C)cc3)C2c2ccccc2)c1
InChIInChI=1S/C29H29NO4/c1-5-34-23-13-9-12-20(18-23)26(31)24-25(19-10-7-6-8-11-19)30(28(33)27(24)32)22-16-14-21(15-17-22)29(2,3)4/h6-18,25,31H,5H2,1-4H3/b26-24+
InChIKeyQLESSRZSJNWIKO-SHHOIMCASA-N
MW455.55 g/mol
LogP6.01
Rot. Bonds5

About (4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108598079) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is (4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108598079
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name(4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(C)(C)C)cc3)C2c2ccccc2)c1
InChIInChI=1S/C29H29NO4/c1-5-34-23-13-9-12-20(18-23)26(31)24-25(19-10-7-6-8-11-19)30(28(33)27(24)32)22-16-14-21(15-17-22)29(2,3)4/h6-18,25,31H,5H2,1-4H3/b26-24+
InChIKeyQLESSRZSJNWIKO-SHHOIMCASA-N
XLogP6.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 56.01
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

(4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597820
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108717736
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597729
methyl 4-[(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598427
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108679449
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593072
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612218
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597733
ethyl 2-[4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677899
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680747
(4E)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108717179
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108594933

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 108598079) is (4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(C)(C)C)cc3)C2c2ccccc2)c1.
What is the InChIKey of (4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is QLESSRZSJNWIKO-SHHOIMCASA-N. The full InChI is InChI=1S/C29H29NO4/c1-5-34-23-13-9-12-20(18-23)26(31)24-25(19-10-7-6-8-11-19)30(28(33)27(24)32)22-16-14-21(15-17-22)29(2,3)4/h6-18,25,31H,5H2,1-4H3/b26-24+.
What are the key properties of (4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 455.55 g/mol, XLogP of 6.01, 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-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108598079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).