(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C19H16N2O5 — CID 2568767

IUPAC(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCO3)ccc1O
InChIInChI=1S/C19H16N2O5/c1-24-17-9-12(2-4-15(17)22)8-13(11-20)19(23)21-14-3-5-16-18(10-14)26-7-6-25-16/h2-5,8-10,22H,6-7H2,1H3,(H,21,23)/b13-8+
InChIKeyDRUSKVIIYLGISF-MDWZMJQESA-N
MW352.35 g/mol
LogP2.72
Rot. Bonds4

About (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 2568767) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID2568767
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCO3)ccc1O
InChIInChI=1S/C19H16N2O5/c1-24-17-9-12(2-4-15(17)22)8-13(11-20)19(23)21-14-3-5-16-18(10-14)26-7-6-25-16/h2-5,8-10,22H,6-7H2,1H3,(H,21,23)/b13-8+
InChIKeyDRUSKVIIYLGISF-MDWZMJQESA-N
XLogP2.72
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 2568767) is (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCO3)ccc1O.
What is the InChIKey of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is DRUSKVIIYLGISF-MDWZMJQESA-N. The full InChI is InChI=1S/C19H16N2O5/c1-24-17-9-12(2-4-15(17)22)8-13(11-20)19(23)21-14-3-5-16-18(10-14)26-7-6-25-16/h2-5,8-10,22H,6-7H2,1H3,(H,21,23)/b13-8+.
What are the key properties of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 352.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2568767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).