(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C26H21NO7 — CID 108579023

IUPAC(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1c1ccccc1O
InChIInChI=1S/C26H21NO7/c1-32-19-9-5-2-6-16(19)23-22(24(29)15-10-11-20-21(14-15)34-13-12-33-20)25(30)26(31)27(23)17-7-3-4-8-18(17)28/h2-11,14,23,28-29H,12-13H2,1H3/b24-22+
InChIKeyHWUDXIWONCONRJ-ZNTNEXAZSA-N
MW459.45 g/mol
LogP3.80
Rot. Bonds4

About (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108579023) has the molecular formula C26H21NO7 and a molecular weight of 459.45 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108579023
Molecular FormulaC26H21NO7
Molecular Weight459.45 g/mol
Exact Mass459.13
IUPAC Name(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1c1ccccc1O
InChIInChI=1S/C26H21NO7/c1-32-19-9-5-2-6-16(19)23-22(24(29)15-10-11-20-21(14-15)34-13-12-33-20)25(30)26(31)27(23)17-7-3-4-8-18(17)28/h2-11,14,23,28-29H,12-13H2,1H3/b24-22+
InChIKeyHWUDXIWONCONRJ-ZNTNEXAZSA-N
XLogP3.80
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108579631
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702143
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582728
(4E)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614496
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 27885364
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638470
(4E)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-hydroxyphenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702173
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6133257
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578644
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579093
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633595
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579026

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108579023) is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2ccc3c(c2)OCCO3)C(=O)C(=O)N1c1ccccc1O.
What is the InChIKey of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HWUDXIWONCONRJ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H21NO7/c1-32-19-9-5-2-6-16(19)23-22(24(29)15-10-11-20-21(14-15)34-13-12-33-20)25(30)26(31)27(23)17-7-3-4-8-18(17)28/h2-11,14,23,28-29H,12-13H2,1H3/b24-22+.
What are the key properties of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 459.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-hydroxyphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108579023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).