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

C27H23NO4 — CID 108651275

IUPAC(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(\O)c2ccc3c(c2)CCO3)C(=O)C(=O)N1c1ccccc1C
InChIInChI=1S/C27H23NO4/c1-16-7-3-5-9-20(16)24-23(25(29)19-11-12-22-18(15-19)13-14-32-22)26(30)27(31)28(24)21-10-6-4-8-17(21)2/h3-12,15,24,29H,13-14H2,1-2H3/b25-23+
InChIKeyOLSQRHWKEZRIHY-WJTDDFOZSA-N
MW425.48 g/mol
LogP4.86
Rot. Bonds3

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

(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108651275) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108651275
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(\O)c2ccc3c(c2)CCO3)C(=O)C(=O)N1c1ccccc1C
InChIInChI=1S/C27H23NO4/c1-16-7-3-5-9-20(16)24-23(25(29)19-11-12-22-18(15-19)13-14-32-22)26(30)27(31)28(24)21-10-6-4-8-17(21)2/h3-12,15,24,29H,13-14H2,1-2H3/b25-23+
InChIKeyOLSQRHWKEZRIHY-WJTDDFOZSA-N
XLogP4.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.86
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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-hydroxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618827
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxypropyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651884
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606580
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626738
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108579631
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638739
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108645075
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655443
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108651536
(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(2,5-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579257
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108651001

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione (CID 108651275) is (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione is Cc1ccccc1C1/C(=C(\O)c2ccc3c(c2)CCO3)C(=O)C(=O)N1c1ccccc1C.
What is the InChIKey of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is OLSQRHWKEZRIHY-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23NO4/c1-16-7-3-5-9-20(16)24-23(25(29)19-11-12-22-18(15-19)13-14-32-22)26(30)27(31)28(24)21-10-6-4-8-17(21)2/h3-12,15,24,29H,13-14H2,1-2H3/b25-23+.
What are the key properties of (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 425.48 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108651275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).