(4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

C29H28FNO5 — CID 108682817

IUPAC(4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(F)ccc3OC)C2c2ccc(CC)cc2)c1
InChIInChI=1S/C29H28FNO5/c1-4-15-36-22-8-6-7-21(17-22)31-26(19-11-9-18(5-2)10-12-19)25(28(33)29(31)34)27(32)23-16-20(30)13-14-24(23)35-3/h6-14,16-17,26,32H,4-5,15H2,1-3H3/b27-25+
InChIKeyVKJIOPKLOABYEU-IMVLJIQESA-N
MW489.54 g/mol
LogP5.81
Rot. Bonds8

About (4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

(4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108682817) has the molecular formula C29H28FNO5 and a molecular weight of 489.54 g/mol. Its IUPAC name is (4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108682817
Molecular FormulaC29H28FNO5
Molecular Weight489.54 g/mol
Exact Mass489.20
IUPAC Name(4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(F)ccc3OC)C2c2ccc(CC)cc2)c1
InChIInChI=1S/C29H28FNO5/c1-4-15-36-22-8-6-7-21(17-22)31-26(19-11-9-18(5-2)10-12-19)25(28(33)29(31)34)27(32)23-16-20(30)13-14-24(23)35-3/h6-14,16-17,26,32H,4-5,15H2,1-3H3/b27-25+
InChIKeyVKJIOPKLOABYEU-IMVLJIQESA-N
XLogP5.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682814
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682791
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682780
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682746
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597639
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682753
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682812
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682775
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108675125
methyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683426
(4E)-1-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629266
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenyl-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108597676

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108682817) is (4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(F)ccc3OC)C2c2ccc(CC)cc2)c1.
What is the InChIKey of (4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VKJIOPKLOABYEU-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28FNO5/c1-4-15-36-22-8-6-7-21(17-22)31-26(19-11-9-18(5-2)10-12-19)25(28(33)29(31)34)27(32)23-16-20(30)13-14-24(23)35-3/h6-14,16-17,26,32H,4-5,15H2,1-3H3/b27-25+.
What are the key properties of (4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 489.54 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108682817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).