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

C28H34Br2O6 — CID 160908207

IUPAC2-(4-bromo-2-cyclohexylphenoxy)acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C1CCCCC1.O=C(O)COc1ccc(Br)cc1C1CCCCC1
InChIInChI=1S/2C14H17BrO3/c2*15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/h2*6-8,10H,1-5,9H2,(H,16,17)
InChIKeySQKPROIJNOWKJC-UHFFFAOYSA-N
MW626.38 g/mol
LogP7.92
Rot. Bonds8

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

2-(4-bromo-2-cyclohexylphenoxy)acetic acid (PubChem CID 160908207) has the molecular formula C28H34Br2O6 and a molecular weight of 626.38 g/mol. Its IUPAC name is 2-(4-bromo-2-cyclohexylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-2-cyclohexylphenoxy)acetic acid
PubChem CID160908207
Molecular FormulaC28H34Br2O6
Molecular Weight626.38 g/mol
Exact Mass624.07
IUPAC Name2-(4-bromo-2-cyclohexylphenoxy)acetic acid
SMILESO=C(O)COc1ccc(Br)cc1C1CCCCC1.O=C(O)COc1ccc(Br)cc1C1CCCCC1
InChIInChI=1S/2C14H17BrO3/c2*15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/h2*6-8,10H,1-5,9H2,(H,16,17)
InChIKeySQKPROIJNOWKJC-UHFFFAOYSA-N
XLogP7.92
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.38
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-2-cyclohexylphenoxy)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid
CID 894151
2-(4-cyano-2-cyclopropylphenoxy)acetic acid
CID 118394569
2-[4-bromo-2-(nitrosomethyl)phenoxy]acetic acid
CID 91896517
4-bromo-2-cyclohexylphenol
CID 22134516
2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid
CID 18948972
2-(4-bromo-2-ethylphenoxy)-N-cyclododecylacetamide
CID 19201445
5-(4-chloro-2-cyclohexylphenoxy)pentanoic acid
CID 43351580
2-(4-bromo-2-ethynylphenoxy)acetic acid
CID 138686811
2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid
CID 2234218
ethyl 2-(4-chloro-2-cycloheptylphenoxy)acetate
CID 11688175
2-(5-bromo-2-ethylphenoxy)acetic acid
CID 151411352
cyclohexyl 2-(4-bromo-2-methylphenoxy)acetate
CID 4925253

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 160908207) 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.O=C(O)COc1ccc(Br)cc1C1CCCCC1.
What is the InChIKey of 2-(4-bromo-2-cyclohexylphenoxy)acetic acid?
The InChIKey is SQKPROIJNOWKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H17BrO3/c2*15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/h2*6-8,10H,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 626.38 g/mol, XLogP of 7.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyclohexylphenoxy)acetic acid is sourced from PubChem (CID 160908207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).