(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C32H27NO6 — CID 108712015

IUPAC(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2cccc(Oc3ccccc3)c2)cc1C
InChIInChI=1S/C32H27NO6/c1-3-38-27-17-16-22(18-20(27)2)30(35)28-29(33(32(37)31(28)36)25-14-7-8-15-26(25)34)21-10-9-13-24(19-21)39-23-11-5-4-6-12-23/h4-19,29,34-35H,3H2,1-2H3/b30-28+
InChIKeyCSXDXBDETDXHFG-SJCQXOIGSA-N
MW521.57 g/mol
LogP6.52
Rot. Bonds7

About (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108712015) has the molecular formula C32H27NO6 and a molecular weight of 521.57 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108712015
Molecular FormulaC32H27NO6
Molecular Weight521.57 g/mol
Exact Mass521.18
IUPAC Name(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2cccc(Oc3ccccc3)c2)cc1C
InChIInChI=1S/C32H27NO6/c1-3-38-27-17-16-22(18-20(27)2)30(35)28-29(33(32(37)31(28)36)25-14-7-8-15-26(25)34)21-10-9-13-24(19-21)39-23-11-5-4-6-12-23/h4-19,29,34-35H,3H2,1-2H3/b30-28+
InChIKeyCSXDXBDETDXHFG-SJCQXOIGSA-N
XLogP6.52
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 56.52
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-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629335
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596160
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108712171
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711991
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108596293
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711959
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711985
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108712276
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711984
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638429
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616663
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711757

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 108712015) is (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccc3O)C2c2cccc(Oc3ccccc3)c2)cc1C.
What is the InChIKey of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is CSXDXBDETDXHFG-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H27NO6/c1-3-38-27-17-16-22(18-20(27)2)30(35)28-29(33(32(37)31(28)36)25-14-7-8-15-26(25)34)21-10-9-13-24(19-21)39-23-11-5-4-6-12-23/h4-19,29,34-35H,3H2,1-2H3/b30-28+.
What are the key properties of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 521.57 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108712015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).