1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid

C15H19BrO3 — CID 65402118

IUPAC1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid
SMILESCC1CCC(CCOc2cccc(Br)c2)(C(=O)O)C1
InChIInChI=1S/C15H19BrO3/c1-11-5-6-15(10-11,14(17)18)7-8-19-13-4-2-3-12(16)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,17,18)
InChIKeyWGHLXFLFDUPCNI-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.11
Rot. Bonds5

About 1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid

1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid (PubChem CID 65402118) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid
PubChem CID65402118
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid
SMILESCC1CCC(CCOc2cccc(Br)c2)(C(=O)O)C1
InChIInChI=1S/C15H19BrO3/c1-11-5-6-15(10-11,14(17)18)7-8-19-13-4-2-3-12(16)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,17,18)
InChIKeyWGHLXFLFDUPCNI-UHFFFAOYSA-N
XLogP4.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-(2-phenoxyethyl)cyclohexane-1-carboxylic acid
CID 65393665
1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450040
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65400296
1-[2-(3-methylphenoxy)ethyl]cyclopentane-1-carboxylic acid
CID 82086841
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid
CID 79428861
2-(3-bromophenoxy)-N-[(1-hydroxy-4-methylcyclohexyl)methyl]acetamide
CID 65119112
1-[(2-bromophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65402725
1-(2-phenoxyethyl)cyclopropane-1-carboxylic acid
CID 66025511
1-(3-ethoxypropyl)-3-methylcyclopentane-1-carboxylic acid
CID 65401094
1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
1-[2-[2-(3-bromophenoxy)ethyl]-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine
CID 63523064
4-(3-bromophenoxy)-2-cyclopentylbutanoic acid
CID 112569165

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid (CID 65402118) is 1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid is CC1CCC(CCOc2cccc(Br)c2)(C(=O)O)C1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid?
The InChIKey is WGHLXFLFDUPCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-11-5-6-15(10-11,14(17)18)7-8-19-13-4-2-3-12(16)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,17,18).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid?
1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid has a molecular weight of 327.22 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 65402118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).