2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone

C17H18ClNO — CID 105089516

IUPAC2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)c2ccncc2Cl)cc1
InChIInChI=1S/C17H18ClNO/c1-17(2,3)13-6-4-12(5-7-13)10-16(20)14-8-9-19-11-15(14)18/h4-9,11H,10H2,1-3H3
InChIKeyABDLPQROZQGBCN-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.46
Rot. Bonds3

About 2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone

2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone (PubChem CID 105089516) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone
PubChem CID105089516
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)c2ccncc2Cl)cc1
InChIInChI=1S/C17H18ClNO/c1-17(2,3)13-6-4-12(5-7-13)10-16(20)14-8-9-19-11-15(14)18/h4-9,11H,10H2,1-3H3
InChIKeyABDLPQROZQGBCN-UHFFFAOYSA-N
XLogP4.46
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-pyridinyl)-2-phenylethanone
CID 105077956
2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanone
CID 115736609
1-(3-chloro-4-pyridinyl)-2-(2,6-dimethylphenyl)ethanone
CID 105123580
1-(2,4-dichlorophenyl)-2-pyridin-4-ylethanone
CID 22142437
1-(3-chloro-4-pyridinyl)-2-(1,3-thiazol-5-yl)ethanone
CID 105126307
1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621034
2-(4-tert-butylphenyl)-1-(2-ethylphenyl)ethanone
CID 114967852
(3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one
CID 97134527
1-(3-chloro-4-pyridinyl)-2-propan-2-yloxyethanone
CID 105117184
1-(3-chloro-4-pyridinyl)-3-methylsulfonylpropan-1-one
CID 114983965
4-[(4-tert-butylphenyl)methylamino]pyridine-3-carboxamide
CID 133469009
3-[2-(3-chloro-4-pyridinyl)-2-oxoethyl]-5-methyl-1H-pyridin-2-one
CID 58148183

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone?
The IUPAC name of 2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone (CID 105089516) is 2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone is CC(C)(C)c1ccc(CC(=O)c2ccncc2Cl)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone?
The InChIKey is ABDLPQROZQGBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-17(2,3)13-6-4-12(5-7-13)10-16(20)14-8-9-19-11-15(14)18/h4-9,11H,10H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone?
2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone has a molecular weight of 287.79 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone is sourced from PubChem (CID 105089516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).