(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione

C22H21NO7 — CID 110277069

IUPAC(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C)cc1OC
InChIInChI=1S/C22H21NO7/c1-23-19(12-4-6-14(27-2)16(10-12)28-3)18(21(25)22(23)26)20(24)13-5-7-15-17(11-13)30-9-8-29-15/h4-7,10-11,19,24H,8-9H2,1-3H3/b20-18+
InChIKeyQVIHAQCWXKIHME-CZIZESTLSA-N
MW411.41 g/mol
LogP2.53
Rot. Bonds4

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

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione (PubChem CID 110277069) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione
PubChem CID110277069
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C)cc1OC
InChIInChI=1S/C22H21NO7/c1-23-19(12-4-6-14(27-2)16(10-12)28-3)18(21(25)22(23)26)20(24)13-5-7-15-17(11-13)30-9-8-29-15/h4-7,10-11,19,24H,8-9H2,1-3H3/b20-18+
InChIKeyQVIHAQCWXKIHME-CZIZESTLSA-N
XLogP2.53
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
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

[5-[(3E)-3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-2-yl]-2-methoxyphenyl] acetate
CID 108696834
5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 2868258
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 1102552
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3495086
(4E)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6132052
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108663862
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28762840
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703148
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108693651
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6132589
(5R)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 94483867
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 40984665

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione (CID 110277069) is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C)cc1OC.
What is the InChIKey of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione?
The InChIKey is QVIHAQCWXKIHME-CZIZESTLSA-N. The full InChI is InChI=1S/C22H21NO7/c1-23-19(12-4-6-14(27-2)16(10-12)28-3)18(21(25)22(23)26)20(24)13-5-7-15-17(11-13)30-9-8-29-15/h4-7,10-11,19,24H,8-9H2,1-3H3/b20-18+.
What are the key properties of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione?
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione has a molecular weight of 411.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 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]-5-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 110277069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).