3-tert-butyl-2-hydroxy-5-pyridin-4-ylbenzaldehyde

C16H17NO2 — CID 135510282

IUPAC3-tert-butyl-2-hydroxy-5-pyridin-4-ylbenzaldehyde
SMILESCC(C)(C)c1cc(-c2ccncc2)cc(C=O)c1O
InChIInChI=1S/C16H17NO2/c1-16(2,3)14-9-12(8-13(10-18)15(14)19)11-4-6-17-7-5-11/h4-10,19H,1-3H3
InChIKeyQJJYBELQAHABAO-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.56
Rot. Bonds2

About 3-tert-butyl-2-hydroxy-5-pyridin-4-ylbenzaldehyde

3-tert-butyl-2-hydroxy-5-pyridin-4-ylbenzaldehyde (PubChem CID 135510282) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-tert-butyl-2-hydroxy-5-pyridin-4-ylbenzaldehyde.

Molecular Properties

Compound Name3-tert-butyl-2-hydroxy-5-pyridin-4-ylbenzaldehyde
PubChem CID135510282
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3-tert-butyl-2-hydroxy-5-pyridin-4-ylbenzaldehyde
SMILESCC(C)(C)c1cc(-c2ccncc2)cc(C=O)c1O
InChIInChI=1S/C16H17NO2/c1-16(2,3)14-9-12(8-13(10-18)15(14)19)11-4-6-17-7-5-11/h4-10,19H,1-3H3
InChIKeyQJJYBELQAHABAO-UHFFFAOYSA-N
XLogP3.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-hydroxy-5-pyridin-4-ylbenzaldehyde?
The IUPAC name of 3-tert-butyl-2-hydroxy-5-pyridin-4-ylbenzaldehyde (CID 135510282) is 3-tert-butyl-2-hydroxy-5-pyridin-4-ylbenzaldehyde.
What is the SMILES notation for 3-tert-butyl-2-hydroxy-5-pyridin-4-ylbenzaldehyde?
The canonical SMILES for 3-tert-butyl-2-hydroxy-5-pyridin-4-ylbenzaldehyde is CC(C)(C)c1cc(-c2ccncc2)cc(C=O)c1O.
What is the InChIKey of 3-tert-butyl-2-hydroxy-5-pyridin-4-ylbenzaldehyde?
The InChIKey is QJJYBELQAHABAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-16(2,3)14-9-12(8-13(10-18)15(14)19)11-4-6-17-7-5-11/h4-10,19H,1-3H3.
What are the key properties of 3-tert-butyl-2-hydroxy-5-pyridin-4-ylbenzaldehyde?
3-tert-butyl-2-hydroxy-5-pyridin-4-ylbenzaldehyde has a molecular weight of 255.32 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-hydroxy-5-pyridin-4-ylbenzaldehyde is sourced from PubChem (CID 135510282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).