(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

C26H20FNO5 — CID 108602606

IUPAC(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CCO4)C2c2ccccc2F)c1
InChIInChI=1S/C26H20FNO5/c1-32-18-6-4-5-17(14-18)28-23(19-7-2-3-8-20(19)27)22(25(30)26(28)31)24(29)16-9-10-21-15(13-16)11-12-33-21/h2-10,13-14,23,29H,11-12H2,1H3/b24-22+
InChIKeyXXXGESWYLLFNDC-ZNTNEXAZSA-N
MW445.45 g/mol
LogP4.40
Rot. Bonds4

About (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108602606) has the molecular formula C26H20FNO5 and a molecular weight of 445.45 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108602606
Molecular FormulaC26H20FNO5
Molecular Weight445.45 g/mol
Exact Mass445.13
IUPAC Name(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CCO4)C2c2ccccc2F)c1
InChIInChI=1S/C26H20FNO5/c1-32-18-6-4-5-17(14-18)28-23(19-7-2-3-8-20(19)27)22(25(30)26(28)31)24(29)16-9-10-21-15(13-16)11-12-33-21/h2-10,13-14,23,29H,11-12H2,1H3/b24-22+
InChIKeyXXXGESWYLLFNDC-ZNTNEXAZSA-N
XLogP4.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.40
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)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108631970
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680718
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583657
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108624914
(4Z)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670738
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698673
(4E)-1-(4-chlorophenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108602862
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644911
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108637966
methyl 3-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665715
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602614
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602566

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108602606) is (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)CCO4)C2c2ccccc2F)c1.
What is the InChIKey of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is XXXGESWYLLFNDC-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H20FNO5/c1-32-18-6-4-5-17(14-18)28-23(19-7-2-3-8-20(19)27)22(25(30)26(28)31)24(29)16-9-10-21-15(13-16)11-12-33-21/h2-10,13-14,23,29H,11-12H2,1H3/b24-22+.
What are the key properties of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 445.45 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108602606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).