1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one

C13H17ClO2 — CID 114873991

IUPAC1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H17ClO2/c1-4-9(2)7-12(15)10-5-6-13(16-3)11(14)8-10/h5-6,8-9H,4,7H2,1-3H3
InChIKeyBCPZCJQLWAODND-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.97
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one

1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one (PubChem CID 114873991) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one
PubChem CID114873991
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H17ClO2/c1-4-9(2)7-12(15)10-5-6-13(16-3)11(14)8-10/h5-6,8-9H,4,7H2,1-3H3
InChIKeyBCPZCJQLWAODND-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone
CID 94271574
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126
4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
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1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
2-(3-chloro-4-methoxyphenyl)-N,N-diethyl-2-oxoacetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one (CID 114873991) is 1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one is CCC(C)CC(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one?
The InChIKey is BCPZCJQLWAODND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-4-9(2)7-12(15)10-5-6-13(16-3)11(14)8-10/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one?
1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one has a molecular weight of 240.73 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one is sourced from PubChem (CID 114873991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).