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

C27H24FNO5 — CID 108595144

IUPAC(4E)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2c2ccccc2C)cc1
InChIInChI=1S/C27H24FNO5/c1-4-34-19-12-9-17(10-13-19)24-23(25(30)20-15-18(28)11-14-22(20)33-3)26(31)27(32)29(24)21-8-6-5-7-16(21)2/h5-15,24,30H,4H2,1-3H3/b25-23+
InChIKeyNIIRCZRSXKLQGL-WJTDDFOZSA-N
MW461.49 g/mol
LogP5.17
Rot. Bonds6

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

(4E)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108595144) has the molecular formula C27H24FNO5 and a molecular weight of 461.49 g/mol. Its IUPAC name is (4E)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108595144
Molecular FormulaC27H24FNO5
Molecular Weight461.49 g/mol
Exact Mass461.16
IUPAC Name(4E)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2c2ccccc2C)cc1
InChIInChI=1S/C27H24FNO5/c1-4-34-19-12-9-17(10-13-19)24-23(25(30)20-15-18(28)11-14-22(20)33-3)26(31)27(32)29(24)21-8-6-5-7-16(21)2/h5-15,24,30H,4H2,1-3H3/b25-23+
InChIKeyNIIRCZRSXKLQGL-WJTDDFOZSA-N
XLogP5.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.17
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

(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108595059
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108642595
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108674751
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108642608
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108595100
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108594972
(4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674753
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606649
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606613
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108596290
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108616854
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638685

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108595144) is (4E)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2c2ccccc2C)cc1.
What is the InChIKey of (4E)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is NIIRCZRSXKLQGL-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H24FNO5/c1-4-34-19-12-9-17(10-13-19)24-23(25(30)20-15-18(28)11-14-22(20)33-3)26(31)27(32)29(24)21-8-6-5-7-16(21)2/h5-15,24,30H,4H2,1-3H3/b25-23+.
What are the key properties of (4E)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 461.49 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-ethoxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108595144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).