1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid

C14H17BrO3 — CID 117498389

IUPAC1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1cc(Br)ccc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C14H17BrO3/c1-18-12-9-10(15)5-6-11(12)14(13(16)17)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyLAFHIWBUDISOJO-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.74
Rot. Bonds3

About 1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid

1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117498389) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID117498389
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1cc(Br)ccc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C14H17BrO3/c1-18-12-9-10(15)5-6-11(12)14(13(16)17)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyLAFHIWBUDISOJO-UHFFFAOYSA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
CID 117497681
1-(4-bromo-2-methoxyphenyl)cyclohexan-1-amine
CID 117457081
1-(5-bromo-2-ethylphenyl)cyclohexane-1-carboxylic acid
CID 117496068
1-(2-hydroxy-3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383426
1-(4-hydroxy-2,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383425
1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498388
1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937782
1-(5-chloro-2-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117454399
1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782
1-(2-chloro-3,4-dimethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117458268
1-[5-bromo-2-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117481795

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid (CID 117498389) is 1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid is COc1cc(Br)ccc1C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is LAFHIWBUDISOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-18-12-9-10(15)5-6-11(12)14(13(16)17)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,16,17).
What are the key properties of 1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid?
1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 313.19 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117498389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).