(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C23H25NO6 — CID 6170097

IUPAC(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2cccc(O)c2)c1
InChIInChI=1S/C23H25NO6/c1-3-30-18-10-5-8-16(14-18)21(26)19-20(15-7-4-9-17(25)13-15)24(11-6-12-29-2)23(28)22(19)27/h4-5,7-10,13-14,20,25-26H,3,6,11-12H2,1-2H3/b21-19+
InChIKeyFKRQCOINQPJFLD-XUTLUUPISA-N
MW411.45 g/mol
LogP3.25
Rot. Bonds8

About (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 6170097) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID6170097
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2cccc(O)c2)c1
InChIInChI=1S/C23H25NO6/c1-3-30-18-10-5-8-16(14-18)21(26)19-20(15-7-4-9-17(25)13-15)24(11-6-12-29-2)23(28)22(19)27/h4-5,7-10,13-14,20,25-26H,3,6,11-12H2,1-2H3/b21-19+
InChIKeyFKRQCOINQPJFLD-XUTLUUPISA-N
XLogP3.25
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.25
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

(4E)-5-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169963
1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 5117319
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153184
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170091
5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631617
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633291
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169958
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169964
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 6121371
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108636493
(5S)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 7103405
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169888

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 6170097) is (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)C2c2cccc(O)c2)c1.
What is the InChIKey of (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is FKRQCOINQPJFLD-XUTLUUPISA-N. The full InChI is InChI=1S/C23H25NO6/c1-3-30-18-10-5-8-16(14-18)21(26)19-20(15-7-4-9-17(25)13-15)24(11-6-12-29-2)23(28)22(19)27/h4-5,7-10,13-14,20,25-26H,3,6,11-12H2,1-2H3/b21-19+.
What are the key properties of (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 411.45 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6170097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).