1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol

C17H25BrO3 — CID 103522872

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol
SMILESCOc1ccc(C2(O)CCCC(C)(C)CC2)c(OC)c1Br
InChIInChI=1S/C17H25BrO3/c1-16(2)8-5-9-17(19,11-10-16)12-6-7-13(20-3)14(18)15(12)21-4/h6-7,19H,5,8-11H2,1-4H3
InChIKeyXOWIZJLWVIWGEE-UHFFFAOYSA-N
MW357.29 g/mol
LogP4.64
Rot. Bonds3

About 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol

1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol (PubChem CID 103522872) has the molecular formula C17H25BrO3 and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol
PubChem CID103522872
Molecular FormulaC17H25BrO3
Molecular Weight357.29 g/mol
Exact Mass356.10
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol
SMILESCOc1ccc(C2(O)CCCC(C)(C)CC2)c(OC)c1Br
InChIInChI=1S/C17H25BrO3/c1-16(2)8-5-9-17(19,11-10-16)12-6-7-13(20-3)14(18)15(12)21-4/h6-7,19H,5,8-11H2,1-4H3
InChIKeyXOWIZJLWVIWGEE-UHFFFAOYSA-N
XLogP4.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol (CID 103522872) is 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol is COc1ccc(C2(O)CCCC(C)(C)CC2)c(OC)c1Br.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol?
The InChIKey is XOWIZJLWVIWGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO3/c1-16(2)8-5-9-17(19,11-10-16)12-6-7-13(20-3)14(18)15(12)21-4/h6-7,19H,5,8-11H2,1-4H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol?
1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol has a molecular weight of 357.29 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol is sourced from PubChem (CID 103522872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).