4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diol

C21H19NO2 — CID 46854608

IUPAC4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diol
SMILESCC(C)=C(c1ccncc1)c1ccc(-c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C21H19NO2/c1-14(2)21(17-9-11-22-12-10-17)16-5-3-15(4-6-16)18-7-8-19(23)20(24)13-18/h3-13,23-24H,1-2H3
InChIKeySTFAHYUUOLTNDD-UHFFFAOYSA-N
MW317.39 g/mol
LogP5.00
Rot. Bonds3

About 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diol

4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diol (PubChem CID 46854608) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diol
PubChem CID46854608
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diol
SMILESCC(C)=C(c1ccncc1)c1ccc(-c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C21H19NO2/c1-14(2)21(17-9-11-22-12-10-17)16-5-3-15(4-6-16)18-7-8-19(23)20(24)13-18/h3-13,23-24H,1-2H3
InChIKeySTFAHYUUOLTNDD-UHFFFAOYSA-N
XLogP5.00
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.39
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diol?
The IUPAC name of 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diol (CID 46854608) is 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diol.
What is the SMILES notation for 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diol?
The canonical SMILES for 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diol is CC(C)=C(c1ccncc1)c1ccc(-c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diol?
The InChIKey is STFAHYUUOLTNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c1-14(2)21(17-9-11-22-12-10-17)16-5-3-15(4-6-16)18-7-8-19(23)20(24)13-18/h3-13,23-24H,1-2H3.
What are the key properties of 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diol?
4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diol has a molecular weight of 317.39 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]benzene-1,2-diol is sourced from PubChem (CID 46854608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).