2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine

C26H32N2O — CID 161209218

IUPAC2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine
SMILESCC(C)(C)c1cccc(CC(=O)c2cccnc2)c1.CC(C)(C)c1ccncc1
InChIInChI=1S/C17H19NO.C9H13N/c1-17(2,3)15-8-4-6-13(10-15)11-16(19)14-7-5-9-18-12-14;1-9(2,3)8-4-6-10-7-5-8/h4-10,12H,11H2,1-3H3;4-7H,1-3H3
InChIKeyUVZWVWPLGNEUSN-UHFFFAOYSA-N
MW388.56 g/mol
LogP6.18
Rot. Bonds3

About 2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine

2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine (PubChem CID 161209218) has the molecular formula C26H32N2O and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine.

Molecular Properties

Compound Name2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine
PubChem CID161209218
Molecular FormulaC26H32N2O
Molecular Weight388.56 g/mol
Exact Mass388.25
IUPAC Name2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine
SMILESCC(C)(C)c1cccc(CC(=O)c2cccnc2)c1.CC(C)(C)c1ccncc1
InChIInChI=1S/C17H19NO.C9H13N/c1-17(2,3)15-8-4-6-13(10-15)11-16(19)14-7-5-9-18-12-14;1-9(2,3)8-4-6-10-7-5-8/h4-10,12H,11H2,1-3H3;4-7H,1-3H3
InChIKeyUVZWVWPLGNEUSN-UHFFFAOYSA-N
XLogP6.18
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-1-pyridin-3-ylethanone
CID 60797988
2-(4-tert-butyl-2,6-dimethylphenyl)-1-pyridin-3-ylethanone
CID 60924746
1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 159913920
N-[3-[[(4-tert-butylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926353
2-pyridin-3-yl-1-pyrimidin-5-ylethanone
CID 62553059
1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621034
7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione
CID 157216244
N-[3-(2-methylpropyl)phenyl]-4-oxo-4-pyridin-3-ylbutanamide
CID 110612663
4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 105086241
2-[3-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-1-pyridin-3-ylethanone
CID 58169072
2-tert-butylsulfanyl-1-pyridin-3-ylethanone
CID 65133934
1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 11276228

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine?
The IUPAC name of 2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine (CID 161209218) is 2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine.
What is the SMILES notation for 2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine?
The canonical SMILES for 2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine is CC(C)(C)c1cccc(CC(=O)c2cccnc2)c1.CC(C)(C)c1ccncc1.
What is the InChIKey of 2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine?
The InChIKey is UVZWVWPLGNEUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO.C9H13N/c1-17(2,3)15-8-4-6-13(10-15)11-16(19)14-7-5-9-18-12-14;1-9(2,3)8-4-6-10-7-5-8/h4-10,12H,11H2,1-3H3;4-7H,1-3H3.
What are the key properties of 2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine?
2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine has a molecular weight of 388.56 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenyl)-1-pyridin-3-ylethanone;4-tert-butylpyridine is sourced from PubChem (CID 161209218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).