4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid

C14H16BrClO3 — CID 114451377

IUPAC4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C14H16BrClO3/c15-11-4-1-10(13(16)7-11)8-19-12-5-2-9(3-6-12)14(17)18/h1,4,7,9,12H,2-3,5-6,8H2,(H,17,18)
InChIKeyKBGLUQOQPGGBSX-UHFFFAOYSA-N
MW347.64 g/mol
LogP4.26
Rot. Bonds4

About 4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid

4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid (PubChem CID 114451377) has the molecular formula C14H16BrClO3 and a molecular weight of 347.64 g/mol. Its IUPAC name is 4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid
PubChem CID114451377
Molecular FormulaC14H16BrClO3
Molecular Weight347.64 g/mol
Exact Mass346.00
IUPAC Name4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCc2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C14H16BrClO3/c15-11-4-1-10(13(16)7-11)8-19-12-5-2-9(3-6-12)14(17)18/h1,4,7,9,12H,2-3,5-6,8H2,(H,17,18)
InChIKeyKBGLUQOQPGGBSX-UHFFFAOYSA-N
XLogP4.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-chloro-4-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114450930
N-[4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexylidene]hydroxylamine
CID 113471027
4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674132
3-[(4-bromo-2-chlorophenyl)methoxy]oxetane
CID 102607207
4-[(5-chloro-2-nitrophenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114451328
5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid
CID 24994990
1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744992
4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114451056
4-[(3-hydroxyphenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114451068
4-[2-(2-chlorophenoxy)ethoxy]cyclohexane-1-carboxylic acid
CID 114451029
4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid
CID 106262887
2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976837

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid (CID 114451377) is 4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(OCc2ccc(Br)cc2Cl)CC1.
What is the InChIKey of 4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is KBGLUQOQPGGBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO3/c15-11-4-1-10(13(16)7-11)8-19-12-5-2-9(3-6-12)14(17)18/h1,4,7,9,12H,2-3,5-6,8H2,(H,17,18).
What are the key properties of 4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid?
4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 347.64 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114451377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).