4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C14H16BrClO4 — CID 106497181

IUPAC4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(COc2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C14H16BrClO4/c15-11-7-10(16)1-2-12(11)20-8-14(19)5-3-9(4-6-14)13(17)18/h1-2,7,9,19H,3-6,8H2,(H,17,18)
InChIKeyGHHOFKAPQGXADB-UHFFFAOYSA-N
MW363.64 g/mol
LogP3.49
Rot. Bonds4

About 4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106497181) has the molecular formula C14H16BrClO4 and a molecular weight of 363.64 g/mol. Its IUPAC name is 4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106497181
Molecular FormulaC14H16BrClO4
Molecular Weight363.64 g/mol
Exact Mass361.99
IUPAC Name4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(COc2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C14H16BrClO4/c15-11-7-10(16)1-2-12(11)20-8-14(19)5-3-9(4-6-14)13(17)18/h1-2,7,9,19H,3-6,8H2,(H,17,18)
InChIKeyGHHOFKAPQGXADB-UHFFFAOYSA-N
XLogP3.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497752
4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497759
ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167919736
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]acetic acid
CID 43091937
2-(2-bromo-4-chlorophenoxy)-N'-[2-(2-chlorophenoxy)acetyl]acetohydrazide
CID 5229550
2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanamine
CID 65496044
1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 43092076
2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide
CID 65498113
4-hydroxy-4-[(3-methoxyphenoxy)methyl]cyclohexane-1-carboxylic acid
CID 106497082
2-(2-bromo-4-chlorophenoxy)-N'-[2-(2-phenylphenoxy)acetyl]acetohydrazide
CID 3479657
4-[3-(2,4-dichlorophenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673180
1-[(2,4-dibromophenoxy)methyl]cyclohexan-1-ol
CID 65213548

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106497181) is 4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(COc2ccc(Cl)cc2Br)CC1.
What is the InChIKey of 4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is GHHOFKAPQGXADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO4/c15-11-7-10(16)1-2-12(11)20-8-14(19)5-3-9(4-6-14)13(17)18/h1-2,7,9,19H,3-6,8H2,(H,17,18).
What are the key properties of 4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 363.64 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106497181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).