(E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide

C16H20N2O2 — CID 6439072

IUPAC(E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide
SMILESCC(C)c1cc(/C=C(\C#N)C(N)=O)cc(C(C)C)c1O
InChIInChI=1S/C16H20N2O2/c1-9(2)13-6-11(5-12(8-17)16(18)20)7-14(10(3)4)15(13)19/h5-7,9-10,19H,1-4H3,(H2,18,20)/b12-5+
InChIKeyHMLQHJRJKQDTKW-LFYBBSHMSA-N
MW272.35 g/mol
LogP3.03
Rot. Bonds4

About (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide

(E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide (PubChem CID 6439072) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide
PubChem CID6439072
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide
SMILESCC(C)c1cc(/C=C(\C#N)C(N)=O)cc(C(C)C)c1O
InChIInChI=1S/C16H20N2O2/c1-9(2)13-6-11(5-12(8-17)16(18)20)7-14(10(3)4)15(13)19/h5-7,9-10,19H,1-4H3,(H2,18,20)/b12-5+
InChIKeyHMLQHJRJKQDTKW-LFYBBSHMSA-N
XLogP3.03
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide (CID 6439072) is (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide is CC(C)c1cc(/C=C(\C#N)C(N)=O)cc(C(C)C)c1O.
What is the InChIKey of (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide?
The InChIKey is HMLQHJRJKQDTKW-LFYBBSHMSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-9(2)13-6-11(5-12(8-17)16(18)20)7-14(10(3)4)15(13)19/h5-7,9-10,19H,1-4H3,(H2,18,20)/b12-5+.
What are the key properties of (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide?
(E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide has a molecular weight of 272.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 6439072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).