(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione

C25H28FNO5 — CID 108585496

IUPAC(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(F)c(C)c2)C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C25H28FNO5/c1-4-6-7-12-27-22(16-9-11-19(28)20(14-16)32-5-2)21(24(30)25(27)31)23(29)17-8-10-18(26)15(3)13-17/h8-11,13-14,22,28-29H,4-7,12H2,1-3H3/b23-21-
InChIKeyWDTRMEKKAHTFFO-LNVKXUELSA-N
MW441.50 g/mol
LogP4.85
Rot. Bonds8

About (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione

(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione (PubChem CID 108585496) has the molecular formula C25H28FNO5 and a molecular weight of 441.50 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
PubChem CID108585496
Molecular FormulaC25H28FNO5
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(F)c(C)c2)C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C25H28FNO5/c1-4-6-7-12-27-22(16-9-11-19(28)20(14-16)32-5-2)21(24(30)25(27)31)23(29)17-8-10-18(26)15(3)13-17/h8-11,13-14,22,28-29H,4-7,12H2,1-3H3/b23-21-
InChIKeyWDTRMEKKAHTFFO-LNVKXUELSA-N
XLogP4.85
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108585520
(4E)-1-butyl-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108620496
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 41031189
(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6108904
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 40994783
(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108641488
(5R)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 1167895
(4E)-1-[3-(dibutylamino)propyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6265552
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640661
5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 74636377
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108585436
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3148653

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione (CID 108585496) is (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(F)c(C)c2)C1c1ccc(O)c(OCC)c1.
What is the InChIKey of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione?
The InChIKey is WDTRMEKKAHTFFO-LNVKXUELSA-N. The full InChI is InChI=1S/C25H28FNO5/c1-4-6-7-12-27-22(16-9-11-19(28)20(14-16)32-5-2)21(24(30)25(27)31)23(29)17-8-10-18(26)15(3)13-17/h8-11,13-14,22,28-29H,4-7,12H2,1-3H3/b23-21-.
What are the key properties of (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione?
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione has a molecular weight of 441.50 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108585496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).