5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one

C13H16Cl2O2 — CID 83928629

IUPAC5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one
SMILESCOc1c(Cl)cc(CC(C)CC(C)=O)cc1Cl
InChIInChI=1S/C13H16Cl2O2/c1-8(4-9(2)16)5-10-6-11(14)13(17-3)12(15)7-10/h6-8H,4-5H2,1-3H3
InChIKeyNUBJONSXJCFECH-UHFFFAOYSA-N
MW275.18 g/mol
LogP4.16
Rot. Bonds5

About 5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one

5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one (PubChem CID 83928629) has the molecular formula C13H16Cl2O2 and a molecular weight of 275.18 g/mol. Its IUPAC name is 5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one.

Molecular Properties

Compound Name5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one
PubChem CID83928629
Molecular FormulaC13H16Cl2O2
Molecular Weight275.18 g/mol
Exact Mass274.05
IUPAC Name5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one
SMILESCOc1c(Cl)cc(CC(C)CC(C)=O)cc1Cl
InChIInChI=1S/C13H16Cl2O2/c1-8(4-9(2)16)5-10-6-11(14)13(17-3)12(15)7-10/h6-8H,4-5H2,1-3H3
InChIKeyNUBJONSXJCFECH-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3,5-dichlorophenyl)-4-methylpentan-2-one
CID 83924807
4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one
CID 83925029
5-(3-chlorophenyl)-4-methylpentan-2-one
CID 64721392
2-[1-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83928708
3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid
CID 82629782
1-(3,5-dichloro-2-methoxyphenyl)-2-methylheptan-4-one
CID 83941095
2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117479208
5-(4-bromophenyl)-4-methylpentan-2-one
CID 64718506
2-(3-chloro-5-ethyl-2-methoxyphenyl)propanoic acid
CID 83899438
1-(3-chloro-5-ethyl-4-methoxyphenyl)propan-2-amine;hydrochloride
CID 170894010
1-(3-chloro-5-ethyl-2-methoxyphenyl)ethanone
CID 83885932
5-(3,4-diethoxyphenyl)-4-methylpentan-2-one
CID 83923565

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one?
The IUPAC name of 5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one (CID 83928629) is 5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one.
What is the SMILES notation for 5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one?
The canonical SMILES for 5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one is COc1c(Cl)cc(CC(C)CC(C)=O)cc1Cl.
What is the InChIKey of 5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one?
The InChIKey is NUBJONSXJCFECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O2/c1-8(4-9(2)16)5-10-6-11(14)13(17-3)12(15)7-10/h6-8H,4-5H2,1-3H3.
What are the key properties of 5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one?
5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one has a molecular weight of 275.18 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one is sourced from PubChem (CID 83928629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).