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

C34H39NO6 — CID 108718531

IUPAC(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2ccc(C(C)(C)C)cc2)c(OCC)c1
InChIInChI=1S/C34H39NO6/c1-8-39-26-18-19-27(28(20-26)40-9-2)31(36)29-30(22-10-12-23(13-11-22)34(5,6)7)35(33(38)32(29)37)24-14-16-25(17-15-24)41-21(3)4/h10-21,30,36H,8-9H2,1-7H3/b31-29-
InChIKeyAZWWHVJRXZRARZ-YCNYHXFESA-N
MW557.69 g/mol
LogP7.20
Rot. Bonds9

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

(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108718531) has the molecular formula C34H39NO6 and a molecular weight of 557.69 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108718531
Molecular FormulaC34H39NO6
Molecular Weight557.69 g/mol
Exact Mass557.28
IUPAC Name(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2ccc(C(C)(C)C)cc2)c(OCC)c1
InChIInChI=1S/C34H39NO6/c1-8-39-26-18-19-27(28(20-26)40-9-2)31(36)29-30(22-10-12-23(13-11-22)34(5,6)7)35(33(38)32(29)37)24-14-16-25(17-15-24)41-21(3)4/h10-21,30,36H,8-9H2,1-7H3/b31-29-
InChIKeyAZWWHVJRXZRARZ-YCNYHXFESA-N
XLogP7.20
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ylphenyl)pyrrolidine-2,3-dione
CID 108717402
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683712
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108706557
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108717228
(4Z)-5-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108718296
4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670868
methyl 4-[(3Z)-2-(4-tert-butylphenyl)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108717837
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720421
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108718511
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1,5-bis[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108668434
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720641
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671020

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108718531) is (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC(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-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is AZWWHVJRXZRARZ-YCNYHXFESA-N. The full InChI is InChI=1S/C34H39NO6/c1-8-39-26-18-19-27(28(20-26)40-9-2)31(36)29-30(22-10-12-23(13-11-22)34(5,6)7)35(33(38)32(29)37)24-14-16-25(17-15-24)41-21(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-yloxyphenyl)pyrrolidine-2,3-dione?
(4Z)-5-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 557.69 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108718531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).