(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide

C18H16N2O3 — CID 5328781

IUPAC(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H16N2O3/c1-11-4-3-5-12(2)17(11)20-18(23)14(10-19)8-13-6-7-15(21)16(22)9-13/h3-9,21-22H,1-2H3,(H,20,23)/b14-8+
InChIKeyFDFVLFGLUAPMGB-RIYZIHGNSA-N
MW308.34 g/mol
LogP3.26
Rot. Bonds3

About (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide (PubChem CID 5328781) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
PubChem CID5328781
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H16N2O3/c1-11-4-3-5-12(2)17(11)20-18(23)14(10-19)8-13-6-7-15(21)16(22)9-13/h3-9,21-22H,1-2H3,(H,20,23)/b14-8+
InChIKeyFDFVLFGLUAPMGB-RIYZIHGNSA-N
XLogP3.26
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'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-(3,4-dihydroxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide (CID 5328781) is (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide is Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide?
The InChIKey is FDFVLFGLUAPMGB-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-11-4-3-5-12(2)17(11)20-18(23)14(10-19)8-13-6-7-15(21)16(22)9-13/h3-9,21-22H,1-2H3,(H,20,23)/b14-8+.
What are the key properties of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide has a molecular weight of 308.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 5328781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).