(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C23H24FNO5 — CID 108644416

IUPAC(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2ccccc2F)cc1C
InChIInChI=1S/C23H24FNO5/c1-4-30-18-10-9-15(13-14(18)2)21(26)19-20(16-7-5-6-8-17(16)24)25(11-12-29-3)23(28)22(19)27/h5-10,13,20,26H,4,11-12H2,1-3H3/b21-19+
InChIKeyGELKKFJFECXXFH-XUTLUUPISA-N
MW413.45 g/mol
LogP3.60
Rot. Bonds7

About (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108644416) has the molecular formula C23H24FNO5 and a molecular weight of 413.45 g/mol. Its IUPAC name is (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108644416
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Name(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2ccccc2F)cc1C
InChIInChI=1S/C23H24FNO5/c1-4-30-18-10-9-15(13-14(18)2)21(26)19-20(16-7-5-6-8-17(16)24)25(11-12-29-3)23(28)22(19)27/h5-10,13,20,26H,4,11-12H2,1-3H3/b21-19+
InChIKeyGELKKFJFECXXFH-XUTLUUPISA-N
XLogP3.60
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.60
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)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108644375
(4E)-5-(2,3-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580448
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644339
1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3308910
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 7420560
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108614922
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108595903
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108644401
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108644501
5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631613
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6262450
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 7371754

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108644416) is (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2ccccc2F)cc1C.
What is the InChIKey of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is GELKKFJFECXXFH-XUTLUUPISA-N. The full InChI is InChI=1S/C23H24FNO5/c1-4-30-18-10-9-15(13-14(18)2)21(26)19-20(16-7-5-6-8-17(16)24)25(11-12-29-3)23(28)22(19)27/h5-10,13,20,26H,4,11-12H2,1-3H3/b21-19+.
What are the key properties of (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 413.45 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108644416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).