(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C26H22N2O6 — CID 19112808

IUPAC(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESC=CCOc1ccc(/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C(C#N)=C2C)cc1OC
InChIInChI=1S/C26H22N2O6/c1-4-9-32-21-7-5-17(11-23(21)31-3)10-19-16(2)20(13-27)26(30)28(25(19)29)14-18-6-8-22-24(12-18)34-15-33-22/h4-8,10-12H,1,9,14-15H2,2-3H3/b19-10+
InChIKeyNZQWNESEEQXDNT-VXLYETTFSA-N
MW458.47 g/mol
LogP3.78
Rot. Bonds7

About (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112808) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19112808
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESC=CCOc1ccc(/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C(C#N)=C2C)cc1OC
InChIInChI=1S/C26H22N2O6/c1-4-9-32-21-7-5-17(11-23(21)31-3)10-19-16(2)20(13-27)26(30)28(25(19)29)14-18-6-8-22-24(12-18)34-15-33-22/h4-8,10-12H,1,9,14-15H2,2-3H3/b19-10+
InChIKeyNZQWNESEEQXDNT-VXLYETTFSA-N
XLogP3.78
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112808) is (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is C=CCOc1ccc(/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C(C#N)=C2C)cc1OC.
What is the InChIKey of (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is NZQWNESEEQXDNT-VXLYETTFSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-4-9-32-21-7-5-17(11-23(21)31-3)10-19-16(2)20(13-27)26(30)28(25(19)29)14-18-6-8-22-24(12-18)34-15-33-22/h4-8,10-12H,1,9,14-15H2,2-3H3/b19-10+.
What are the key properties of (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 458.47 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).