(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

C26H21NO5 — CID 108618827

IUPAC(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3ccc4c(c3)CCO4)C(=O)C(=O)N2c2ccccc2O)c1
InChIInChI=1S/C26H21NO5/c1-15-5-4-6-17(13-15)23-22(24(29)18-9-10-21-16(14-18)11-12-32-21)25(30)26(31)27(23)19-7-2-3-8-20(19)28/h2-10,13-14,23,28-29H,11-12H2,1H3/b24-22-
InChIKeyJYEYVXLUCKVQHA-GYHWCHFESA-N
MW427.46 g/mol
LogP4.26
Rot. Bonds3

About (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108618827) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108618827
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Name(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(/O)c3ccc4c(c3)CCO4)C(=O)C(=O)N2c2ccccc2O)c1
InChIInChI=1S/C26H21NO5/c1-15-5-4-6-17(13-15)23-22(24(29)18-9-10-21-16(14-18)11-12-32-21)25(30)26(31)27(23)19-7-2-3-8-20(19)28/h2-10,13-14,23,28-29H,11-12H2,1H3/b24-22-
InChIKeyJYEYVXLUCKVQHA-GYHWCHFESA-N
XLogP4.26
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.26
H-Bond Donors ≤ 52
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-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-hydroxy-5-methylphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584700
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647397
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108669869
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583657
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651275
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713096
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638739
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
CID 108603797
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618791
(4Z)-1-(4-anilinophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714226
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,3-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633173
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626738

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108618827) is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(/O)c3ccc4c(c3)CCO4)C(=O)C(=O)N2c2ccccc2O)c1.
What is the InChIKey of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is JYEYVXLUCKVQHA-GYHWCHFESA-N. The full InChI is InChI=1S/C26H21NO5/c1-15-5-4-6-17(13-15)23-22(24(29)18-9-10-21-16(14-18)11-12-32-21)25(30)26(31)27(23)19-7-2-3-8-20(19)28/h2-10,13-14,23,28-29H,11-12H2,1H3/b24-22-.
What are the key properties of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 427.46 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 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-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108618827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).