1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid

C14H17BrO3 — CID 117498388

IUPAC1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)CCCCC2)cc1Br
InChIInChI=1S/C14H17BrO3/c1-18-12-6-5-10(9-11(12)15)14(13(16)17)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyBRUVFHMYWJUNGP-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.74
Rot. Bonds3

About 1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid

1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117498388) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID117498388
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)CCCCC2)cc1Br
InChIInChI=1S/C14H17BrO3/c1-18-12-6-5-10(9-11(12)15)14(13(16)17)7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,16,17)
InChIKeyBRUVFHMYWJUNGP-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-(3-bromo-4-methoxyphenyl)cyclohexane-1-carbohydrazide
CID 116844512
methyl 1-(3-bromo-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963863
1-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 16769454
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 19976886
1-(3-bromo-4-cyclobutyloxyphenyl)cyclopropane-1-carboxylic acid
CID 117495952
1-(3-methoxy-4-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117410626
1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 117384290
1-(4-cyclopropyl-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117405083
ethane;1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 143872791
1-(4-bromo-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498389
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-(4-cyclopropyloxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117410191

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid (CID 117498388) is 1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid is COc1ccc(C2(C(=O)O)CCCCC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is BRUVFHMYWJUNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-18-12-6-5-10(9-11(12)15)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-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid?
1-(3-bromo-4-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-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117498388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).