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

C23H25NO7 — CID 41065201

IUPAC(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2cccc(O)c2)cc1
InChIInChI=1S/C23H25NO7/c1-2-31-18-8-6-15(7-9-18)21(27)19-20(16-4-3-5-17(26)14-16)24(23(29)22(19)28)10-12-30-13-11-25/h3-9,14,20,25-27H,2,10-13H2,1H3/t20-/m1/s1
InChIKeyFQWWWTGZUZQDJN-HXUWFJFHSA-N
MW427.45 g/mol
LogP2.22
Rot. Bonds9

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

(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 41065201) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID41065201
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2cccc(O)c2)cc1
InChIInChI=1S/C23H25NO7/c1-2-31-18-8-6-15(7-9-18)21(27)19-20(16-4-3-5-17(26)14-16)24(23(29)22(19)28)10-12-30-13-11-25/h3-9,14,20,25-27H,2,10-13H2,1H3/t20-/m1/s1
InChIKeyFQWWWTGZUZQDJN-HXUWFJFHSA-N
XLogP2.22
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.22
H-Bond Donors ≤ 53
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

1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 4083647
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 98376645
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 41084803
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108647026
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98382486
(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
(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 41081441
methyl 4-[(2S)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 41078147
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636434
(5S)-5-(2,4-dichlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 41069789
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41084554

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 41065201) is (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2cccc(O)c2)cc1.
What is the InChIKey of (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is FQWWWTGZUZQDJN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25NO7/c1-2-31-18-8-6-15(7-9-18)21(27)19-20(16-4-3-5-17(26)14-16)24(23(29)22(19)28)10-12-30-13-11-25/h3-9,14,20,25-27H,2,10-13H2,1H3/t20-/m1/s1.
What are the key properties of (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 427.45 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41065201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).