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

C25H29NO7 — CID 41084803

IUPAC(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C25H29NO7/c1-3-32-19-9-5-17(6-10-19)22-21(23(28)18-7-11-20(12-8-18)33-4-2)24(29)25(30)26(22)13-15-31-16-14-27/h5-12,22,27-28H,3-4,13-16H2,1-2H3/t22-/m1/s1
InChIKeyTVDLCZMYKSWQSC-JOCHJYFZSA-N
MW455.51 g/mol
LogP2.91
Rot. Bonds11

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

(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione (PubChem CID 41084803) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
PubChem CID41084803
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(OCC)cc2)cc1
InChIInChI=1S/C25H29NO7/c1-3-32-19-9-5-17(6-10-19)22-21(23(28)18-7-11-20(12-8-18)33-4-2)24(29)25(30)26(22)13-15-31-16-14-27/h5-12,22,27-28H,3-4,13-16H2,1-2H3/t22-/m1/s1
InChIKeyTVDLCZMYKSWQSC-JOCHJYFZSA-N
XLogP2.91
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98382486
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 98376645
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 5389582
(5S)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 40984511
methyl 4-[(2S)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 41078147
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41084554
(5R)-5-(4-ethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 41065035
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 41065201
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione
CID 95167370
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 41084784
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
CID 15995580
(4E)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)pyrrolidine-2,3-dione
CID 44859655

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione (CID 41084803) is (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(OCC)cc2)cc1.
What is the InChIKey of (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione?
The InChIKey is TVDLCZMYKSWQSC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29NO7/c1-3-32-19-9-5-17(6-10-19)22-21(23(28)18-7-11-20(12-8-18)33-4-2)24(29)25(30)26(22)13-15-31-16-14-27/h5-12,22,27-28H,3-4,13-16H2,1-2H3/t22-/m1/s1.
What are the key properties of (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione?
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione has a molecular weight of 455.51 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 41084803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).