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

C24H27NO6 — CID 98382486

IUPAC(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C24H27NO6/c1-3-31-19-10-8-18(9-11-19)22(27)20-21(17-6-4-16(2)5-7-17)25(24(29)23(20)28)12-14-30-15-13-26/h4-11,21,26-27H,3,12-15H2,1-2H3/b22-20+/t21-/m1/s1
InChIKeyOXDSMVAWJMRMKO-JBCNATCCSA-N
MW425.48 g/mol
LogP2.82
Rot. Bonds9

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

(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 98382486) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID98382486
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C24H27NO6/c1-3-31-19-10-8-18(9-11-19)22(27)20-21(17-6-4-16(2)5-7-17)25(24(29)23(20)28)12-14-30-15-13-26/h4-11,21,26-27H,3,12-15H2,1-2H3/b22-20+/t21-/m1/s1
InChIKeyOXDSMVAWJMRMKO-JBCNATCCSA-N
XLogP2.82
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.82
H-Bond Donors ≤ 52
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)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 41084803
(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
5-(4-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 4605265
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6164552
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 41065201
(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6039801
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione
CID 95167370

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 98382486) is (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is OXDSMVAWJMRMKO-JBCNATCCSA-N. The full InChI is InChI=1S/C24H27NO6/c1-3-31-19-10-8-18(9-11-19)22(27)20-21(17-6-4-16(2)5-7-17)25(24(29)23(20)28)12-14-30-15-13-26/h4-11,21,26-27H,3,12-15H2,1-2H3/b22-20+/t21-/m1/s1.
What are the key properties of (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 425.48 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98382486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).