(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide

C17H14N2O4 — CID 729722

IUPAC(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2O)ccc1O
InChIInChI=1S/C17H14N2O4/c1-23-16-9-11(6-7-15(16)21)8-12(10-18)17(22)19-13-4-2-3-5-14(13)20/h2-9,20-21H,1H3,(H,19,22)/b12-8+
InChIKeyUJFGQFJVAPMCHZ-XYOKQWHBSA-N
MW310.31 g/mol
LogP2.65
Rot. Bonds4

About (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide

(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide (PubChem CID 729722) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
PubChem CID729722
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2O)ccc1O
InChIInChI=1S/C17H14N2O4/c1-23-16-9-11(6-7-15(16)21)8-12(10-18)17(22)19-13-4-2-3-5-14(13)20/h2-9,20-21H,1H3,(H,19,22)/b12-8+
InChIKeyUJFGQFJVAPMCHZ-XYOKQWHBSA-N
XLogP2.65
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide (CID 729722) is (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2O)ccc1O.
What is the InChIKey of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide?
The InChIKey is UJFGQFJVAPMCHZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-23-16-9-11(6-7-15(16)21)8-12(10-18)17(22)19-13-4-2-3-5-14(13)20/h2-9,20-21H,1H3,(H,19,22)/b12-8+.
What are the key properties of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide?
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide has a molecular weight of 310.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 729722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).