2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one

C20H25NO2 — CID 86157446

IUPAC2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one
SMILESCCCC(Oc1ccc(C(C)(C)C)cc1)C(=O)c1cccnc1
InChIInChI=1S/C20H25NO2/c1-5-7-18(19(22)15-8-6-13-21-14-15)23-17-11-9-16(10-12-17)20(2,3)4/h6,8-14,18H,5,7H2,1-4H3
InChIKeyVCSWGPOPJVEQNW-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.81
Rot. Bonds6

About 2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one

2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one (PubChem CID 86157446) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one
PubChem CID86157446
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one
SMILESCCCC(Oc1ccc(C(C)(C)C)cc1)C(=O)c1cccnc1
InChIInChI=1S/C20H25NO2/c1-5-7-18(19(22)15-8-6-13-21-14-15)23-17-11-9-16(10-12-17)20(2,3)4/h6,8-14,18H,5,7H2,1-4H3
InChIKeyVCSWGPOPJVEQNW-UHFFFAOYSA-N
XLogP4.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(difluoromethoxy)phenoxy]-1-pyridin-3-ylpentan-1-one
CID 86157460
2-(4-chlorophenoxy)-1-pyridin-3-ylhexan-1-one
CID 19817135
2-pyridin-3-yloxybutanoic acid
CID 18796174
[4-[2-[4-(pyridine-3-carbonyloxy)phenyl]propan-2-yl]phenyl] pyridine-3-carboxylate
CID 143295280
(2R)-2-(4-tert-butylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 40609627
2-(4-chlorophenoxy)-1-pyrimidin-5-ylhexan-1-one
CID 86153664
3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one
CID 86157678
2-phenoxypentaneperoxoic acid
CID 18459699
2-chloro-1-pyridin-3-ylbutan-1-one
CID 19779673
diethyl 2-(pyridine-3-carbonyl)butanedioate
CID 45039205
tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate
CID 124514510
3-amino-1-pyridin-3-ylhexan-1-one
CID 116607864

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one?
The IUPAC name of 2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one (CID 86157446) is 2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one?
The canonical SMILES for 2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one is CCCC(Oc1ccc(C(C)(C)C)cc1)C(=O)c1cccnc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one?
The InChIKey is VCSWGPOPJVEQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-5-7-18(19(22)15-8-6-13-21-14-15)23-17-11-9-16(10-12-17)20(2,3)4/h6,8-14,18H,5,7H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one?
2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one has a molecular weight of 311.43 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one is sourced from PubChem (CID 86157446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).