6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one

C16H22Cl2O2 — CID 83941200

IUPAC6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one
SMILESCCOc1c(Cl)cc(Cl)cc1C(CC)CCC(=O)CC
InChIInChI=1S/C16H22Cl2O2/c1-4-11(7-8-13(19)5-2)14-9-12(17)10-15(18)16(14)20-6-3/h9-11H,4-8H2,1-3H3
InChIKeyPQTQDUIHYIJGJR-UHFFFAOYSA-N
MW317.26 g/mol
LogP5.64
Rot. Bonds8

About 6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one

6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one (PubChem CID 83941200) has the molecular formula C16H22Cl2O2 and a molecular weight of 317.26 g/mol. Its IUPAC name is 6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one.

Molecular Properties

Compound Name6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one
PubChem CID83941200
Molecular FormulaC16H22Cl2O2
Molecular Weight317.26 g/mol
Exact Mass316.10
IUPAC Name6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one
SMILESCCOc1c(Cl)cc(Cl)cc1C(CC)CCC(=O)CC
InChIInChI=1S/C16H22Cl2O2/c1-4-11(7-8-13(19)5-2)14-9-12(17)10-15(18)16(14)20-6-3/h9-11H,4-8H2,1-3H3
InChIKeyPQTQDUIHYIJGJR-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.26
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one
CID 83938826
6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one
CID 83937736
2-(3,5-dichloro-2-methoxyphenyl)butan-1-ol
CID 116964127
5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one
CID 83925579
1,5-dichloro-3-(4-chlorobutan-2-yl)-2-ethoxybenzene
CID 83941177
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-amine
CID 83938866
6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one
CID 83940459
4-[2-(3,5-dichloro-2-ethoxyphenyl)butyl]-2H-triazole
CID 112719475
3-chloro-1-(3,5-dichloro-2-ethoxyphenyl)propan-1-one
CID 82267037
6-(2,5-dimethylphenyl)octan-3-one
CID 83928115
6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one
CID 83940950
6-(4-methoxy-2,5-dimethylphenyl)octan-3-one
CID 83927787

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one?
The IUPAC name of 6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one (CID 83941200) is 6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one.
What is the SMILES notation for 6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one?
The canonical SMILES for 6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one is CCOc1c(Cl)cc(Cl)cc1C(CC)CCC(=O)CC.
What is the InChIKey of 6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one?
The InChIKey is PQTQDUIHYIJGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2O2/c1-4-11(7-8-13(19)5-2)14-9-12(17)10-15(18)16(14)20-6-3/h9-11H,4-8H2,1-3H3.
What are the key properties of 6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one?
6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one has a molecular weight of 317.26 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one is sourced from PubChem (CID 83941200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).