(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione

C30H24FNO5 — CID 108716200

IUPAC(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2cccc3ccccc23)ccc1O
InChIInChI=1S/C30H24FNO5/c1-3-37-25-16-19(12-14-24(25)33)27-26(28(34)20-11-13-22(31)17(2)15-20)29(35)30(36)32(27)23-10-6-8-18-7-4-5-9-21(18)23/h4-16,27,33-34H,3H2,1-2H3/b28-26+
InChIKeyKJZPUUJXOOWKAA-BYCLXTJYSA-N
MW497.52 g/mol
LogP6.02
Rot. Bonds5

About (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione

(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108716200) has the molecular formula C30H24FNO5 and a molecular weight of 497.52 g/mol. Its IUPAC name is (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108716200
Molecular FormulaC30H24FNO5
Molecular Weight497.52 g/mol
Exact Mass497.16
IUPAC Name(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2cccc3ccccc23)ccc1O
InChIInChI=1S/C30H24FNO5/c1-3-37-25-16-19(12-14-24(25)33)27-26(28(34)20-11-13-22(31)17(2)15-20)29(35)30(36)32(27)23-10-6-8-18-7-4-5-9-21(18)23/h4-16,27,33-34H,3H2,1-2H3/b28-26+
InChIKeyKJZPUUJXOOWKAA-BYCLXTJYSA-N
XLogP6.02
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 56.02
H-Bond Donors ≤ 52
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)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108716157
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108716161
(4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108716287
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-pentylpyrrolidine-2,3-dione
CID 108585496
(4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108715874
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108715398
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108642608
(4E)-1-(4-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108716359
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703877
(4E)-1-(3-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108715899
(4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108715995
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108716094

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108716200) is (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2cccc3ccccc23)ccc1O.
What is the InChIKey of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is KJZPUUJXOOWKAA-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H24FNO5/c1-3-37-25-16-19(12-14-24(25)33)27-26(28(34)20-11-13-22(31)17(2)15-20)29(35)30(36)32(27)23-10-6-8-18-7-4-5-9-21(18)23/h4-16,27,33-34H,3H2,1-2H3/b28-26+.
What are the key properties of (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione?
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 497.52 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108716200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).