4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid

C15H19BrO4 — CID 114451056

IUPAC4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(COC2CCC(C(=O)O)CC2)cc1Br
InChIInChI=1S/C15H19BrO4/c1-19-14-7-2-10(8-13(14)16)9-20-12-5-3-11(4-6-12)15(17)18/h2,7-8,11-12H,3-6,9H2,1H3,(H,17,18)
InChIKeyQGYBWHKVRMRKDE-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.62
Rot. Bonds5

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

4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid (PubChem CID 114451056) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid
PubChem CID114451056
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(COC2CCC(C(=O)O)CC2)cc1Br
InChIInChI=1S/C15H19BrO4/c1-19-14-7-2-10(8-13(14)16)9-20-12-5-3-11(4-6-12)15(17)18/h2,7-8,11-12H,3-6,9H2,1H3,(H,17,18)
InChIKeyQGYBWHKVRMRKDE-UHFFFAOYSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 81008346
(3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine
CID 66245010
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207
2-(3-bromo-4-methoxyphenyl)-1-cyclohexylethanone
CID 54971754
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767
1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116587325
2-methoxy-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid
CID 65339146
2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone
CID 65423096
4-[(3-bromo-4-methoxyphenyl)methoxy]-3-methoxybenzoic acid
CID 45397817
2-[(3-bromo-4-methoxyphenyl)methoxy]-5-fluorobenzoic acid
CID 115297973
4-[(4,4-dimethylcyclohexyl)oxymethyl]-2-methoxybenzoic acid
CID 106794169
5-(cyclohexyloxymethyl)-2-methoxybenzenecarbothioamide
CID 65344143

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid (CID 114451056) is 4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid is COc1ccc(COC2CCC(C(=O)O)CC2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is QGYBWHKVRMRKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-19-14-7-2-10(8-13(14)16)9-20-12-5-3-11(4-6-12)15(17)18/h2,7-8,11-12H,3-6,9H2,1H3,(H,17,18).
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid?
4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 343.22 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114451056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).