2-(4-bromo-2-cyclohexylphenoxy)acetic acid

C14H17BrO3 — CID 11500603

IUPAC2-(4-bromo-2-cyclohexylphenoxy)acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C1CCCCC1
InChIInChI=1S/C14H17BrO3/c15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,16,17)
InChIKeyZWQTTYNQLIMKNE-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.96
Rot. Bonds4

About 2-(4-bromo-2-cyclohexylphenoxy)acetic acid

2-(4-bromo-2-cyclohexylphenoxy)acetic acid (PubChem CID 11500603) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-(4-bromo-2-cyclohexylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-2-cyclohexylphenoxy)acetic acid
PubChem CID11500603
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name2-(4-bromo-2-cyclohexylphenoxy)acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C1CCCCC1
InChIInChI=1S/C14H17BrO3/c15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,16,17)
InChIKeyZWQTTYNQLIMKNE-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-Benzylphenoxy)acetic acid
CID 1991436
2-(2-Phenylphenoxy)acetic acid
CID 219688
2-(2-Cyclohexylphenoxy)acetic acid
CID 346737
2-[4-Bromo-2-(tert-butyl)phenoxy]acetic acid
CID 719761
2-(4-Bromo-2-(hydroxymethyl)phenoxy)acetic acid
CID 894151
2-(2-Benzoyl-4-bromophenoxy)acetic acid
CID 44417452
2-(2-Cyclohexyl-4-fluorophenoxy)acetic acid
CID 44441190
2-(2-Cyclohexyl-4-methylphenoxy)acetic acid
CID 44441192
2-[2-(Propan-2-yl)phenoxy]acetic acid
CID 1284361
(2-Bromo-4-methylphenoxy)acetic acid
CID 334083
2-[4-bromo-2-(diphenylphosphorylmethyl)phenoxy]acetic Acid
CID 1950819
2-(5-Bromobiphenyl-2-yloxy)acetic acid
CID 262282

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyclohexylphenoxy)acetic acid?
The IUPAC name of 2-(4-bromo-2-cyclohexylphenoxy)acetic acid (CID 11500603) is 2-(4-bromo-2-cyclohexylphenoxy)acetic acid.
What is the SMILES notation for 2-(4-bromo-2-cyclohexylphenoxy)acetic acid?
The canonical SMILES for 2-(4-bromo-2-cyclohexylphenoxy)acetic acid is O=C(O)COc1ccc(Br)cc1C1CCCCC1.
What is the InChIKey of 2-(4-bromo-2-cyclohexylphenoxy)acetic acid?
The InChIKey is ZWQTTYNQLIMKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,16,17).
What are the key properties of 2-(4-bromo-2-cyclohexylphenoxy)acetic acid?
2-(4-bromo-2-cyclohexylphenoxy)acetic acid has a molecular weight of 313.19 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyclohexylphenoxy)acetic acid is sourced from PubChem (CID 11500603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).