1-(3,6-dichloro-2-methoxyphenyl)-2-(2,3-dimethylcyclohexyl)ethanone

C17H22Cl2O2 — CID 58534886

IUPAC1-(3,6-dichloro-2-methoxyphenyl)-2-(2,3-dimethylcyclohexyl)ethanone
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)CC1CCCC(C)C1C
InChIInChI=1S/C17H22Cl2O2/c1-10-5-4-6-12(11(10)2)9-15(20)16-13(18)7-8-14(19)17(16)21-3/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyRDBQDFXQLBOISZ-UHFFFAOYSA-N
MW329.27 g/mol
LogP5.65
Rot. Bonds4

About 1-(3,6-dichloro-2-methoxyphenyl)-2-(2,3-dimethylcyclohexyl)ethanone

1-(3,6-dichloro-2-methoxyphenyl)-2-(2,3-dimethylcyclohexyl)ethanone (PubChem CID 58534886) has the molecular formula C17H22Cl2O2 and a molecular weight of 329.27 g/mol. Its IUPAC name is 1-(3,6-dichloro-2-methoxyphenyl)-2-(2,3-dimethylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-(3,6-dichloro-2-methoxyphenyl)-2-(2,3-dimethylcyclohexyl)ethanone
PubChem CID58534886
Molecular FormulaC17H22Cl2O2
Molecular Weight329.27 g/mol
Exact Mass328.10
IUPAC Name1-(3,6-dichloro-2-methoxyphenyl)-2-(2,3-dimethylcyclohexyl)ethanone
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)CC1CCCC(C)C1C
InChIInChI=1S/C17H22Cl2O2/c1-10-5-4-6-12(11(10)2)9-15(20)16-13(18)7-8-14(19)17(16)21-3/h7-8,10-12H,4-6,9H2,1-3H3
InChIKeyRDBQDFXQLBOISZ-UHFFFAOYSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.27
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dichloro-2-methoxyphenyl)-2-(2,3-dimethylcyclohexyl)ethanone?
The IUPAC name of 1-(3,6-dichloro-2-methoxyphenyl)-2-(2,3-dimethylcyclohexyl)ethanone (CID 58534886) is 1-(3,6-dichloro-2-methoxyphenyl)-2-(2,3-dimethylcyclohexyl)ethanone.
What is the SMILES notation for 1-(3,6-dichloro-2-methoxyphenyl)-2-(2,3-dimethylcyclohexyl)ethanone?
The canonical SMILES for 1-(3,6-dichloro-2-methoxyphenyl)-2-(2,3-dimethylcyclohexyl)ethanone is COc1c(Cl)ccc(Cl)c1C(=O)CC1CCCC(C)C1C.
What is the InChIKey of 1-(3,6-dichloro-2-methoxyphenyl)-2-(2,3-dimethylcyclohexyl)ethanone?
The InChIKey is RDBQDFXQLBOISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2O2/c1-10-5-4-6-12(11(10)2)9-15(20)16-13(18)7-8-14(19)17(16)21-3/h7-8,10-12H,4-6,9H2,1-3H3.
What are the key properties of 1-(3,6-dichloro-2-methoxyphenyl)-2-(2,3-dimethylcyclohexyl)ethanone?
1-(3,6-dichloro-2-methoxyphenyl)-2-(2,3-dimethylcyclohexyl)ethanone has a molecular weight of 329.27 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dichloro-2-methoxyphenyl)-2-(2,3-dimethylcyclohexyl)ethanone is sourced from PubChem (CID 58534886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).