1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one

C16H16ClNO2 — CID 105090970

IUPAC1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one
SMILESCOc1ccc(Cl)cc1CC(=O)CCc1ccccn1
InChIInChI=1S/C16H16ClNO2/c1-20-16-8-5-13(17)10-12(16)11-15(19)7-6-14-4-2-3-9-18-14/h2-5,8-10H,6-7,11H2,1H3
InChIKeyUCGHNSATXHANDB-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.49
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one

1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one (PubChem CID 105090970) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one
PubChem CID105090970
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one
SMILESCOc1ccc(Cl)cc1CC(=O)CCc1ccccn1
InChIInChI=1S/C16H16ClNO2/c1-20-16-8-5-13(17)10-12(16)11-15(19)7-6-14-4-2-3-9-18-14/h2-5,8-10H,6-7,11H2,1H3
InChIKeyUCGHNSATXHANDB-UHFFFAOYSA-N
XLogP3.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
1,4-dipyridin-2-ylbutan-2-one
CID 105108067
1-(2-bromo-5-methoxyphenyl)-4-pyridin-2-ylbutan-2-one
CID 105102243
N-(3-chloro-4-methoxyphenyl)-3-pyridin-2-ylpropanamide
CID 47468190
1-(5-chloro-2-methoxyphenyl)undecan-2-one
CID 114968573
[1-(5-chloro-2-methoxyphenyl)-3-pyridin-2-ylpropan-2-yl]hydrazine
CID 105199913
2-(5-chloro-2-methoxyphenyl)-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 51648180
pyridin-2-ylmethyl 4-chloro-2-methoxybenzoate
CID 60598324
1-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)propan-2-one
CID 62620945
2-(5-chloro-2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767256
1-(2,4-dimethoxyphenyl)-3-pyridin-2-ylpropan-1-one
CID 105097831
1-(2-chloro-6-fluorophenyl)-4-pyridin-2-ylbutan-2-one
CID 105082607

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one (CID 105090970) is 1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one is COc1ccc(Cl)cc1CC(=O)CCc1ccccn1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one?
The InChIKey is UCGHNSATXHANDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-20-16-8-5-13(17)10-12(16)11-15(19)7-6-14-4-2-3-9-18-14/h2-5,8-10H,6-7,11H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one?
1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one has a molecular weight of 289.76 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one is sourced from PubChem (CID 105090970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).