3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one

C13H17ClO2 — CID 60999984

IUPAC3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one
SMILESCCC(Cc1cc(Cl)ccc1OC)C(C)=O
InChIInChI=1S/C13H17ClO2/c1-4-10(9(2)15)7-11-8-12(14)5-6-13(11)16-3/h5-6,8,10H,4,7H2,1-3H3
InChIKeyCVZZEVZUHYIUOX-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.51
Rot. Bonds5

About 3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one

3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one (PubChem CID 60999984) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one
PubChem CID60999984
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one
SMILESCCC(Cc1cc(Cl)ccc1OC)C(C)=O
InChIInChI=1S/C13H17ClO2/c1-4-10(9(2)15)7-11-8-12(14)5-6-13(11)16-3/h5-6,8,10H,4,7H2,1-3H3
InChIKeyCVZZEVZUHYIUOX-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

(2R)-2-(aminomethyl)-3-(5-chloro-2-methoxyphenyl)propanamide
CID 141153245
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one
CID 63548794
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-ol
CID 63562020
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(diethylamino)propanoic acid
CID 98822940
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-amine
CID 63561705
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-ol
CID 62608604
3-amino-4-(5-chloro-2-methoxyphenyl)butanoic acid
CID 82478281
1-(5-chloro-2-methoxyphenyl)-3-ethylpentane-2,3-diol
CID 103449379
1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 62606334
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
1-(5-chloro-2-methoxyphenyl)-3-propylhexan-2-ol
CID 115788751
3-[(5-bromo-2-methoxyphenyl)methyl]-5-chloropentan-2-one
CID 103344108

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one (CID 60999984) is 3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one is CCC(Cc1cc(Cl)ccc1OC)C(C)=O.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one?
The InChIKey is CVZZEVZUHYIUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-4-10(9(2)15)7-11-8-12(14)5-6-13(11)16-3/h5-6,8,10H,4,7H2,1-3H3.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one?
3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-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 3-[(5-chloro-2-methoxyphenyl)methyl]pentan-2-one is sourced from PubChem (CID 60999984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).