(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C24H24FNO5 — CID 108645132

IUPAC(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccccc2F)c1
InChIInChI=1S/C24H24FNO5/c1-2-30-16-8-5-7-15(13-16)22(27)20-21(18-10-3-4-11-19(18)25)26(24(29)23(20)28)14-17-9-6-12-31-17/h3-5,7-8,10-11,13,17,21,27H,2,6,9,12,14H2,1H3/b22-20-
InChIKeyARFTVTSCDUIIEW-XDOYNYLZSA-N
MW425.46 g/mol
LogP3.83
Rot. Bonds6

About (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108645132) has the molecular formula C24H24FNO5 and a molecular weight of 425.46 g/mol. Its IUPAC name is (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108645132
Molecular FormulaC24H24FNO5
Molecular Weight425.46 g/mol
Exact Mass425.16
IUPAC Name(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccccc2F)c1
InChIInChI=1S/C24H24FNO5/c1-2-30-16-8-5-7-15(13-16)22(27)20-21(18-10-3-4-11-19(18)25)26(24(29)23(20)28)14-17-9-6-12-31-17/h3-5,7-8,10-11,13,17,21,27H,2,6,9,12,14H2,1H3/b22-20-
InChIKeyARFTVTSCDUIIEW-XDOYNYLZSA-N
XLogP3.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.83
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

5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 2878263
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645144
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108613318
(4Z)-5-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108596399
5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 2940294
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6050391
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125721
(4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645801
(4E)-5-(2-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645147
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108596366
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-naphthalen-1-yl-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108597297
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645120

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108645132) is (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CC3CCCO3)C2c2ccccc2F)c1.
What is the InChIKey of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is ARFTVTSCDUIIEW-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H24FNO5/c1-2-30-16-8-5-7-15(13-16)22(27)20-21(18-10-3-4-11-19(18)25)26(24(29)23(20)28)14-17-9-6-12-31-17/h3-5,7-8,10-11,13,17,21,27H,2,6,9,12,14H2,1H3/b22-20-.
What are the key properties of (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 425.46 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108645132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).