2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C19H18N2O3 — CID 839869

IUPAC2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(C)c(C)c2)ccc1O
InChIInChI=1S/C19H18N2O3/c1-12-4-6-16(8-13(12)2)21-19(23)15(11-20)9-14-5-7-17(22)18(10-14)24-3/h4-10,22H,1-3H3,(H,21,23)
InChIKeyZXCYRPKPCNYDOB-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.56
Rot. Bonds4

About 2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 839869) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID839869
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(C)c(C)c2)ccc1O
InChIInChI=1S/C19H18N2O3/c1-12-4-6-16(8-13(12)2)21-19(23)15(11-20)9-14-5-7-17(22)18(10-14)24-3/h4-10,22H,1-3H3,(H,21,23)
InChIKeyZXCYRPKPCNYDOB-UHFFFAOYSA-N
XLogP3.56
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 839869) is 2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2ccc(C)c(C)c2)ccc1O.
What is the InChIKey of 2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is ZXCYRPKPCNYDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-12-4-6-16(8-13(12)2)21-19(23)15(11-20)9-14-5-7-17(22)18(10-14)24-3/h4-10,22H,1-3H3,(H,21,23).
What are the key properties of 2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 322.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 839869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).