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

C34H39NO5 — CID 108717402

IUPAC(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(C(C)(C)C)cc2)c(OCC)c1
InChIInChI=1S/C34H39NO5/c1-8-39-26-18-19-27(28(20-26)40-9-2)31(36)29-30(23-10-14-24(15-11-23)34(5,6)7)35(33(38)32(29)37)25-16-12-22(13-17-25)21(3)4/h10-21,30,36H,8-9H2,1-7H3/b31-29-
InChIKeyXZLKDZQJTKINKC-YCNYHXFESA-N
MW541.69 g/mol
LogP7.53
Rot. Bonds8

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

(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108717402) has the molecular formula C34H39NO5 and a molecular weight of 541.69 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108717402
Molecular FormulaC34H39NO5
Molecular Weight541.69 g/mol
Exact Mass541.28
IUPAC Name(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(C(C)(C)C)cc2)c(OCC)c1
InChIInChI=1S/C34H39NO5/c1-8-39-26-18-19-27(28(20-26)40-9-2)31(36)29-30(23-10-14-24(15-11-23)34(5,6)7)35(33(38)32(29)37)25-16-12-22(13-17-25)21(3)4/h10-21,30,36H,8-9H2,1-7H3/b31-29-
InChIKeyXZLKDZQJTKINKC-YCNYHXFESA-N
XLogP7.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108718531
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108717228
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108675651
4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670868
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108700769
methyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108717837
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108674592
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1,5-bis[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108668434
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683712
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108675686
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679723
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108718261

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108717402) is (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2ccc(C(C)(C)C)cc2)c(OCC)c1.
What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is XZLKDZQJTKINKC-YCNYHXFESA-N. The full InChI is InChI=1S/C34H39NO5/c1-8-39-26-18-19-27(28(20-26)40-9-2)31(36)29-30(23-10-14-24(15-11-23)34(5,6)7)35(33(38)32(29)37)25-16-12-22(13-17-25)21(3)4/h10-21,30,36H,8-9H2,1-7H3/b31-29-.
What are the key properties of (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 541.69 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108717402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).