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

C18H13N3O3 — CID 3772217

IUPAC2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(O)c(C=C(C#N)C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C18H13N3O3/c1-24-15-6-7-17(22)13(9-15)8-14(11-20)18(23)21-16-5-3-2-4-12(16)10-19/h2-9,22H,1H3,(H,21,23)
InChIKeyHLMMNMWRSKJKFV-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.82
Rot. Bonds4

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

2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide (PubChem CID 3772217) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide
PubChem CID3772217
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(O)c(C=C(C#N)C(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C18H13N3O3/c1-24-15-6-7-17(22)13(9-15)8-14(11-20)18(23)21-16-5-3-2-4-12(16)10-19/h2-9,22H,1H3,(H,21,23)
InChIKeyHLMMNMWRSKJKFV-UHFFFAOYSA-N
XLogP2.82
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(E)-2-cyano-3-(2-hydroxy-5-methoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
CID 947471
(E)-2-cyano-3-(2,4-dimethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 50927872
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108826655
(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
(E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide
CID 19169774
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide (CID 3772217) is 2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide is COc1ccc(O)c(C=C(C#N)C(=O)Nc2ccccc2C#N)c1.
What is the InChIKey of 2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide?
The InChIKey is HLMMNMWRSKJKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-24-15-6-7-17(22)13(9-15)8-14(11-20)18(23)21-16-5-3-2-4-12(16)10-19/h2-9,22H,1H3,(H,21,23).
What are the key properties of 2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide?
2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide has a molecular weight of 319.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3772217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).