1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one

C13H17ClO2 — CID 63548794

IUPAC1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one
SMILESCCC(=O)C(C)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C13H17ClO2/c1-4-12(15)9(2)7-10-8-11(14)5-6-13(10)16-3/h5-6,8-9H,4,7H2,1-3H3
InChIKeySKCSTFOBWKZWCR-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.51
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one

1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one (PubChem CID 63548794) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one
PubChem CID63548794
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one
SMILESCCC(=O)C(C)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C13H17ClO2/c1-4-12(15)9(2)7-10-8-11(14)5-6-13(10)16-3/h5-6,8-9H,4,7H2,1-3H3
InChIKeySKCSTFOBWKZWCR-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-2-methyl-1-phenylpropan-1-one
CID 104844961
3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one
CID 60999984
1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one
CID 114968584
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-ol
CID 63562020
(Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid
CID 82092658
3-(5-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141717
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(diethylamino)propanoic acid
CID 98822940
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-amine
CID 63561705
3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid
CID 82478281
(2R)-2-(aminomethyl)-3-(5-chloro-2-methoxyphenyl)propanamide
CID 141153245
1-(5-chloro-2-methoxyphenyl)-3-methylbutan-2-amine
CID 62602017
1-(5-chloro-2-methoxyphenyl)-3-ethylpentane-2,3-diol
CID 103449379

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one (CID 63548794) is 1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one is CCC(=O)C(C)Cc1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one?
The InChIKey is SKCSTFOBWKZWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-4-12(15)9(2)7-10-8-11(14)5-6-13(10)16-3/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one?
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one has a molecular weight of 240.73 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one is sourced from PubChem (CID 63548794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).