1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone

C17H20Cl2O — CID 123449900

IUPAC1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone
SMILESCC1C2CCC(CC(=O)c3cc(Cl)cc(Cl)c3)CC1C2
InChIInChI=1S/C17H20Cl2O/c1-10-12-3-2-11(4-13(10)6-12)5-17(20)14-7-15(18)9-16(19)8-14/h7-13H,2-6H2,1H3
InChIKeyIIFXWXHNICFFCG-UHFFFAOYSA-N
MW311.25 g/mol
LogP5.64
Rot. Bonds3

About 1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone

1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone (PubChem CID 123449900) has the molecular formula C17H20Cl2O and a molecular weight of 311.25 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone
PubChem CID123449900
Molecular FormulaC17H20Cl2O
Molecular Weight311.25 g/mol
Exact Mass310.09
IUPAC Name1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone
SMILESCC1C2CCC(CC(=O)c3cc(Cl)cc(Cl)c3)CC1C2
InChIInChI=1S/C17H20Cl2O/c1-10-12-3-2-11(4-13(10)6-12)5-17(20)14-7-15(18)9-16(19)8-14/h7-13H,2-6H2,1H3
InChIKeyIIFXWXHNICFFCG-UHFFFAOYSA-N
XLogP5.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.25
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone?
The IUPAC name of 1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone (CID 123449900) is 1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone?
The canonical SMILES for 1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone is CC1C2CCC(CC(=O)c3cc(Cl)cc(Cl)c3)CC1C2.
What is the InChIKey of 1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone?
The InChIKey is IIFXWXHNICFFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2O/c1-10-12-3-2-11(4-13(10)6-12)5-17(20)14-7-15(18)9-16(19)8-14/h7-13H,2-6H2,1H3.
What are the key properties of 1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone?
1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone has a molecular weight of 311.25 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone is sourced from PubChem (CID 123449900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).