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

C23H21NO6 — CID 110277062

IUPAC(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C)c1
InChIInChI=1S/C23H21NO6/c1-3-9-28-16-6-4-5-14(12-16)20-19(22(26)23(27)24(20)2)21(25)15-7-8-17-18(13-15)30-11-10-29-17/h3-8,12-13,20,25H,1,9-11H2,2H3/b21-19+
InChIKeyVUCGBARAGHXFQX-XUTLUUPISA-N
MW407.42 g/mol
LogP3.07
Rot. Bonds5

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

(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 110277062) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID110277062
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C)c1
InChIInChI=1S/C23H21NO6/c1-3-9-28-16-6-4-5-14(12-16)20-19(22(26)23(27)24(20)2)21(25)15-7-8-17-18(13-15)30-11-10-29-17/h3-8,12-13,20,25H,1,9-11H2,2H3/b21-19+
InChIKeyVUCGBARAGHXFQX-XUTLUUPISA-N
XLogP3.07
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(3-prop-2-enoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277404
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6284036
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 9498704
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-butyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 108664666
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40837875
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664727
prop-2-enyl 2-[(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 94484010
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 3374052
(4E,5R)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 98326683
(4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664376
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 41012026
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6275333

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 110277062) is (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C)c1.
What is the InChIKey of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VUCGBARAGHXFQX-XUTLUUPISA-N. The full InChI is InChI=1S/C23H21NO6/c1-3-9-28-16-6-4-5-14(12-16)20-19(22(26)23(27)24(20)2)21(25)15-7-8-17-18(13-15)30-11-10-29-17/h3-8,12-13,20,25H,1,9-11H2,2H3/b21-19+.
What are the key properties of (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 407.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-methyl-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).