(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione

C30H31NO6 — CID 108709165

IUPAC(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(OCC(C)C)cc3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C30H31NO6/c1-4-36-24-15-9-22(10-16-24)28(33)26-27(21-7-11-23(32)12-8-21)31(30(35)29(26)34)17-20-5-13-25(14-6-20)37-18-19(2)3/h5-16,19,27,32-33H,4,17-18H2,1-3H3/b28-26-
InChIKeyNOEKXQQCFMEDOW-SGEDCAFJSA-N
MW501.58 g/mol
LogP5.45
Rot. Bonds9

About (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108709165) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
PubChem CID108709165
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(OCC(C)C)cc3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C30H31NO6/c1-4-36-24-15-9-22(10-16-24)28(33)26-27(21-7-11-23(32)12-8-21)31(30(35)29(26)34)17-20-5-13-25(14-6-20)37-18-19(2)3/h5-16,19,27,32-33H,4,17-18H2,1-3H3/b28-26-
InChIKeyNOEKXQQCFMEDOW-SGEDCAFJSA-N
XLogP5.45
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.45
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-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709141
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709154
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709129
ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708214
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108617776
(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709146
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[4-(2-methylpropoxy)phenyl]-1-propylpyrrolidine-2,3-dione
CID 108624803
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709186
(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709133
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693089
ethyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692863
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 3389374

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione (CID 108709165) is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(OCC(C)C)cc3)C2c2ccc(O)cc2)cc1.
What is the InChIKey of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione?
The InChIKey is NOEKXQQCFMEDOW-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H31NO6/c1-4-36-24-15-9-22(10-16-24)28(33)26-27(21-7-11-23(32)12-8-21)31(30(35)29(26)34)17-20-5-13-25(14-6-20)37-18-19(2)3/h5-16,19,27,32-33H,4,17-18H2,1-3H3/b28-26-.
What are the key properties of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 501.58 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108709165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).