1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one

C18H21NO — CID 62621034

IUPAC1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)Cc2cccnc2)cc1
InChIInChI=1S/C18H21NO/c1-18(2,3)16-8-6-14(7-9-16)11-17(20)12-15-5-4-10-19-13-15/h4-10,13H,11-12H2,1-3H3
InChIKeyXOSCGYAIKLFMPD-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.73
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one

1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one (PubChem CID 62621034) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
PubChem CID62621034
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)Cc2cccnc2)cc1
InChIInChI=1S/C18H21NO/c1-18(2,3)16-8-6-14(7-9-16)11-17(20)12-15-5-4-10-19-13-15/h4-10,13H,11-12H2,1-3H3
InChIKeyXOSCGYAIKLFMPD-UHFFFAOYSA-N
XLogP3.73
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 159913920
1-(3,4-dimethylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62551189
tert-butyl 4-oxo-5-pyridin-3-ylpentanoate
CID 58498103
1-(3,4-dichlorophenyl)-3-pyridin-3-ylpropan-2-one
CID 55096177
5-methyl-1-pyridin-3-ylhex-5-en-2-one
CID 114473524
4-methyl-1-pyridin-3-ylpentan-2-one
CID 12999593
5-hydroxy-1-pyridin-3-ylpentan-2-one
CID 106677611
1-pyridin-3-yldecan-2-one
CID 62621024
1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide
CID 44818466
1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
CID 105127753
4-ethoxy-1-pyridin-3-ylbutan-2-one
CID 94504995
1-(3-methoxyphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621028

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one?
The IUPAC name of 1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one (CID 62621034) is 1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one is CC(C)(C)c1ccc(CC(=O)Cc2cccnc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one?
The InChIKey is XOSCGYAIKLFMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-18(2,3)16-8-6-14(7-9-16)11-17(20)12-15-5-4-10-19-13-15/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one?
1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one has a molecular weight of 267.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one is sourced from PubChem (CID 62621034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).