(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione

C26H31NO6 — CID 95167370

IUPAC(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione
SMILESCCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC)cc2)[C@H]1c1ccc(OCC)cc1
InChIInChI=1S/C26H31NO6/c1-4-31-17-7-16-27-23(18-8-12-20(13-9-18)32-5-2)22(25(29)26(27)30)24(28)19-10-14-21(15-11-19)33-6-3/h8-15,23,28H,4-7,16-17H2,1-3H3/t23-/m1/s1
InChIKeyLGXQFNOFGVVYBI-HSZRJFAPSA-N
MW453.54 g/mol
LogP4.33
Rot. Bonds11

About (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione

(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione (PubChem CID 95167370) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione
PubChem CID95167370
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione
SMILESCCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC)cc2)[C@H]1c1ccc(OCC)cc1
InChIInChI=1S/C26H31NO6/c1-4-31-17-7-16-27-23(18-8-12-20(13-9-18)32-5-2)22(25(29)26(27)30)24(28)19-10-14-21(15-11-19)33-6-3/h8-15,23,28H,4-7,16-17H2,1-3H3/t23-/m1/s1
InChIKeyLGXQFNOFGVVYBI-HSZRJFAPSA-N
XLogP4.33
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 95167356
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635523
(5R)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 95166833
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108649539
(5S)-5-(4-chlorophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 95166844
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4651284
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108635752
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 41084803
(4Z)-1-butyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640476
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108635662
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108635660
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811689

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione (CID 95167370) is (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione is CCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC)cc2)[C@H]1c1ccc(OCC)cc1.
What is the InChIKey of (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is LGXQFNOFGVVYBI-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31NO6/c1-4-31-17-7-16-27-23(18-8-12-20(13-9-18)32-5-2)22(25(29)26(27)30)24(28)19-10-14-21(15-11-19)33-6-3/h8-15,23,28H,4-7,16-17H2,1-3H3/t23-/m1/s1.
What are the key properties of (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione?
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 453.54 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 95167370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).