(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

C26H22N2O4 — CID 108633173

IUPAC(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCO4)C2c2ccncc2)c1C
InChIInChI=1S/C26H22N2O4/c1-15-4-3-5-20(16(15)2)28-23(17-8-11-27-12-9-17)22(25(30)26(28)31)24(29)19-6-7-21-18(14-19)10-13-32-21/h3-9,11-12,14,23,29H,10,13H2,1-2H3/b24-22-
InChIKeyGCYLVVOBFHQTQU-GYHWCHFESA-N
MW426.47 g/mol
LogP4.26
Rot. Bonds3

About (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108633173) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108633173
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCO4)C2c2ccncc2)c1C
InChIInChI=1S/C26H22N2O4/c1-15-4-3-5-20(16(15)2)28-23(17-8-11-27-12-9-17)22(25(30)26(28)31)24(29)19-6-7-21-18(14-19)10-13-32-21/h3-9,11-12,14,23,29H,10,13H2,1-2H3/b24-22-
InChIKeyGCYLVVOBFHQTQU-GYHWCHFESA-N
XLogP4.26
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.26
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]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651275
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633607
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633259
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108725218
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618827
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626738
(4Z)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634616
(4Z)-5-[4-(diethylamino)phenyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)pyrrolidine-2,3-dione
CID 108711064
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638739
(4Z)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635128
(4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593345

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108633173) is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCO4)C2c2ccncc2)c1C.
What is the InChIKey of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is GCYLVVOBFHQTQU-GYHWCHFESA-N. The full InChI is InChI=1S/C26H22N2O4/c1-15-4-3-5-20(16(15)2)28-23(17-8-11-27-12-9-17)22(25(30)26(28)31)24(29)19-6-7-21-18(14-19)10-13-32-21/h3-9,11-12,14,23,29H,10,13H2,1-2H3/b24-22-.
What are the key properties of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 426.47 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108633173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).