(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione

C22H19ClFNO4 — CID 131674339

IUPAC(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC)c(Cl)c2)C1c1ccccc1F
InChIInChI=1S/C22H19ClFNO4/c1-3-11-25-19(14-7-5-6-8-16(14)24)18(21(27)22(25)28)20(26)13-9-10-17(29-4-2)15(23)12-13/h3,5-10,12,19,26H,1,4,11H2,2H3/b20-18+
InChIKeyKGGKLYCLTOFYHM-CZIZESTLSA-N
MW415.85 g/mol
LogP4.49
Rot. Bonds6

About (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione

(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione (PubChem CID 131674339) has the molecular formula C22H19ClFNO4 and a molecular weight of 415.85 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
PubChem CID131674339
Molecular FormulaC22H19ClFNO4
Molecular Weight415.85 g/mol
Exact Mass415.10
IUPAC Name(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
SMILESC=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC)c(Cl)c2)C1c1ccccc1F
InChIInChI=1S/C22H19ClFNO4/c1-3-11-25-19(14-7-5-6-8-16(14)24)18(21(27)22(25)28)20(26)13-9-10-17(29-4-2)15(23)12-13/h3,5-10,12,19,26H,1,4,11H2,2H3/b20-18+
InChIKeyKGGKLYCLTOFYHM-CZIZESTLSA-N
XLogP4.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 41300058
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-propylpyrrolidine-2,3-dione
CID 108645877
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108644375
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108603065
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645741
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645290
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108644416
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 5389833
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644339
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645666
(5S)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-prop-2-enylpyrrolidine-2,3-dione
CID 27308391
(5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 41021964

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione (CID 131674339) is (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione is C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC)c(Cl)c2)C1c1ccccc1F.
What is the InChIKey of (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
The InChIKey is KGGKLYCLTOFYHM-CZIZESTLSA-N. The full InChI is InChI=1S/C22H19ClFNO4/c1-3-11-25-19(14-7-5-6-8-16(14)24)18(21(27)22(25)28)20(26)13-9-10-17(29-4-2)15(23)12-13/h3,5-10,12,19,26H,1,4,11H2,2H3/b20-18+.
What are the key properties of (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione?
(4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione has a molecular weight of 415.85 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-prop-2-enylpyrrolidine-2,3-dione is sourced from PubChem (CID 131674339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).