(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C23H22FNO5 — CID 108664571

IUPAC(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCOC)c1
InChIInChI=1S/C23H22FNO5/c1-3-12-30-18-6-4-5-16(14-18)20-19(21(26)15-7-9-17(24)10-8-15)22(27)23(28)25(20)11-13-29-2/h3-10,14,20,26H,1,11-13H2,2H3/b21-19-
InChIKeyVYMRULYFVQOGNP-VZCXRCSSSA-N
MW411.43 g/mol
LogP3.46
Rot. Bonds8

About (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108664571) has the molecular formula C23H22FNO5 and a molecular weight of 411.43 g/mol. Its IUPAC name is (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108664571
Molecular FormulaC23H22FNO5
Molecular Weight411.43 g/mol
Exact Mass411.15
IUPAC Name(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCOC)c1
InChIInChI=1S/C23H22FNO5/c1-3-12-30-18-6-4-5-16(14-18)20-19(21(26)15-7-9-17(24)10-8-15)22(27)23(28)25(20)11-13-29-2/h3-10,14,20,26H,1,11-13H2,2H3/b21-19-
InChIKeyVYMRULYFVQOGNP-VZCXRCSSSA-N
XLogP3.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.46
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-5-(3-butoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6170424
4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 4634245
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664531
4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-methoxypropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3259381
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108611935
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 27304009
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-[(4-fluorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108703359
(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6171511
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6056038
(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664568
(4Z)-5-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108636434
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40977634

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 108664571) is (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc(C2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCOC)c1.
What is the InChIKey of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VYMRULYFVQOGNP-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H22FNO5/c1-3-12-30-18-6-4-5-16(14-18)20-19(21(26)15-7-9-17(24)10-8-15)22(27)23(28)25(20)11-13-29-2/h3-10,14,20,26H,1,11-13H2,2H3/b21-19-.
What are the key properties of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 411.43 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108664571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).