5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C26H31NO6 — CID 4629872

IUPAC5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCOC)cc1OCC
InChIInChI=1S/C26H31NO6/c1-4-6-15-33-20-13-12-19(17-21(20)32-5-2)23-22(24(28)18-10-8-7-9-11-18)25(29)26(30)27(23)14-16-31-3/h7-13,17,23,28H,4-6,14-16H2,1-3H3
InChIKeySWWSMZKOIITDDU-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.33
Rot. Bonds11

About 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 4629872) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID4629872
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCOC)cc1OCC
InChIInChI=1S/C26H31NO6/c1-4-6-15-33-20-13-12-19(17-21(20)32-5-2)23-22(24(28)18-10-8-7-9-11-18)25(29)26(30)27(23)14-16-31-3/h7-13,17,23,28H,4-6,14-16H2,1-3H3
InChIKeySWWSMZKOIITDDU-UHFFFAOYSA-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

5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4629873
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5187723
(4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6119221
(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6168461
5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3416709
5-(4-butoxy-3-ethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4629874
(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6119109
(5S)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7371750
(4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6293559
(5S)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40607333
5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3464612
(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6168587

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 4629872) is 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2CCOC)cc1OCC.
What is the InChIKey of 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is SWWSMZKOIITDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6/c1-4-6-15-33-20-13-12-19(17-21(20)32-5-2)23-22(24(28)18-10-8-7-9-11-18)25(29)26(30)27(23)14-16-31-3/h7-13,17,23,28H,4-6,14-16H2,1-3H3.
What are the key properties of 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)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 5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4629872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).