(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

C30H31NO6 — CID 108581763

IUPAC(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(OC)c3)C2c2ccc(O)cc2)cc1C(C)(C)C
InChIInChI=1S/C30H31NO6/c1-6-37-24-15-12-19(16-23(24)30(2,3)4)27(33)25-26(18-10-13-21(32)14-11-18)31(29(35)28(25)34)20-8-7-9-22(17-20)36-5/h7-17,26,32-33H,6H2,1-5H3/b27-25-
InChIKeyKIYHQCILDXCPQK-RFBIWTDZSA-N
MW501.58 g/mol
LogP5.72
Rot. Bonds6

About (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108581763) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108581763
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(OC)c3)C2c2ccc(O)cc2)cc1C(C)(C)C
InChIInChI=1S/C30H31NO6/c1-6-37-24-15-12-19(16-23(24)30(2,3)4)27(33)25-26(18-10-13-21(32)14-11-18)31(29(35)28(25)34)20-8-7-9-22(17-20)36-5/h7-17,26,32-33H,6H2,1-5H3/b27-25-
InChIKeyKIYHQCILDXCPQK-RFBIWTDZSA-N
XLogP5.72
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.72
H-Bond Donors ≤ 52
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)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108707906
[4-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687419
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108709775
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606075
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582718
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108717027
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108668320
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108669537
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108699559
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679532
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647414
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108600718

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108581763) is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(OC)c3)C2c2ccc(O)cc2)cc1C(C)(C)C.
What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is KIYHQCILDXCPQK-RFBIWTDZSA-N. The full InChI is InChI=1S/C30H31NO6/c1-6-37-24-15-12-19(16-23(24)30(2,3)4)27(33)25-26(18-10-13-21(32)14-11-18)31(29(35)28(25)34)20-8-7-9-22(17-20)36-5/h7-17,26,32-33H,6H2,1-5H3/b27-25-.
What are the key properties of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 501.58 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108581763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).