4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

C33H37NO6 — CID 3405126

IUPAC4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2C(=C(O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCc2ccccc2)cc1OC
InChIInChI=1S/C33H37NO6/c1-4-6-10-21-40-27-18-15-25(22-28(27)38-3)30-29(31(35)24-13-16-26(17-14-24)39-5-2)32(36)33(37)34(30)20-19-23-11-8-7-9-12-23/h7-9,11-18,22,30,35H,4-6,10,19-21H2,1-3H3
InChIKeyZUAVSIIZPXBTQB-UHFFFAOYSA-N
MW543.66 g/mol
LogP6.33
Rot. Bonds13

About 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 3405126) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID3405126
Molecular FormulaC33H37NO6
Molecular Weight543.66 g/mol
Exact Mass543.26
IUPAC Name4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1ccc(C2C(=C(O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCc2ccccc2)cc1OC
InChIInChI=1S/C33H37NO6/c1-4-6-10-21-40-27-18-15-25(22-28(27)38-3)30-29(31(35)24-13-16-26(17-14-24)39-5-2)32(36)33(37)34(30)20-19-23-11-8-7-9-12-23/h7-9,11-18,22,30,35H,4-6,10,19-21H2,1-3H3
InChIKeyZUAVSIIZPXBTQB-UHFFFAOYSA-N
XLogP6.33
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 56.33
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-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3387704
5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3470031
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 1033028
(4E)-5-(3-ethoxy-4-pentoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6119221
(5S)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 27301957
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703186
(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6119109
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4122591
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 6169491
(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 6135530
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6118484
(4E,5R)-5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98374473

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 3405126) is 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCc2ccccc2)cc1OC.
What is the InChIKey of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is ZUAVSIIZPXBTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO6/c1-4-6-10-21-40-27-18-15-25(22-28(27)38-3)30-29(31(35)24-13-16-26(17-14-24)39-5-2)32(36)33(37)34(30)20-19-23-11-8-7-9-12-23/h7-9,11-18,22,30,35H,4-6,10,19-21H2,1-3H3.
What are the key properties of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 543.66 g/mol, XLogP of 6.33, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3405126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).