(E)-2-cyano-3-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide

C17H14N2O4 — CID 947471

IUPAC(E)-2-cyano-3-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
SMILESCOc1ccc(O)c(/C=C(\C#N)C(=O)Nc2ccccc2O)c1
InChIInChI=1S/C17H14N2O4/c1-23-13-6-7-15(20)11(9-13)8-12(10-18)17(22)19-14-4-2-3-5-16(14)21/h2-9,20-21H,1H3,(H,19,22)/b12-8+
InChIKeySHERBIDIJCDWEA-XYOKQWHBSA-N
MW310.31 g/mol
LogP2.65
Rot. Bonds4

About (E)-2-cyano-3-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide

(E)-2-cyano-3-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide (PubChem CID 947471) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
PubChem CID947471
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(E)-2-cyano-3-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
SMILESCOc1ccc(O)c(/C=C(\C#N)C(=O)Nc2ccccc2O)c1
InChIInChI=1S/C17H14N2O4/c1-23-13-6-7-15(20)11(9-13)8-12(10-18)17(22)19-14-4-2-3-5-16(14)21/h2-9,20-21H,1H3,(H,19,22)/b12-8+
InChIKeySHERBIDIJCDWEA-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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Related Compounds

2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide
CID 3772217
(E)-2-cyano-3-(2,4-dimethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 50927872
(E)-2-cyano-N-(2,4-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 19169431
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
(E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6254904
(Z)-2-cyano-3-(2-hydroxy-5-phenyldiazenylphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 137062718
(Z)-2-cyano-3-(2-iodophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 2688799
(Z)-2-cyano-3-(2-iodophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2688955
(E)-2-cyano-N-(2-fluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 7480752
2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile
CID 45091628
(E)-2-cyano-N-(2,6-dichlorophenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 124624512
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 2130612

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide (CID 947471) is (E)-2-cyano-3-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide is COc1ccc(O)c(/C=C(\C#N)C(=O)Nc2ccccc2O)c1.
What is the InChIKey of (E)-2-cyano-3-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide?
The InChIKey is SHERBIDIJCDWEA-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-23-13-6-7-15(20)11(9-13)8-12(10-18)17(22)19-14-4-2-3-5-16(14)21/h2-9,20-21H,1H3,(H,19,22)/b12-8+.
What are the key properties of (E)-2-cyano-3-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide?
(E)-2-cyano-3-(2-hydroxy-5-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-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 947471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).