2-[1-(2-bromo-5-phenylmethoxyphenyl)ethoxy]-2-cyclohexylacetic acid

C23H27BrO4 — CID 170706738

IUPAC2-[1-(2-bromo-5-phenylmethoxyphenyl)ethoxy]-2-cyclohexylacetic acid
SMILESCC(OC(C(=O)O)C1CCCCC1)c1cc(OCc2ccccc2)ccc1Br
InChIInChI=1S/C23H27BrO4/c1-16(28-22(23(25)26)18-10-6-3-7-11-18)20-14-19(12-13-21(20)24)27-15-17-8-4-2-5-9-17/h2,4-5,8-9,12-14,16,18,22H,3,6-7,10-11,15H2,1H3,(H,25,26)
InChIKeyOOQCLYNXHAPODS-UHFFFAOYSA-N
MW447.37 g/mol
LogP6.14
Rot. Bonds8

About 2-[1-(2-bromo-5-phenylmethoxyphenyl)ethoxy]-2-cyclohexylacetic acid

2-[1-(2-bromo-5-phenylmethoxyphenyl)ethoxy]-2-cyclohexylacetic acid (PubChem CID 170706738) has the molecular formula C23H27BrO4 and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-[1-(2-bromo-5-phenylmethoxyphenyl)ethoxy]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name2-[1-(2-bromo-5-phenylmethoxyphenyl)ethoxy]-2-cyclohexylacetic acid
PubChem CID170706738
Molecular FormulaC23H27BrO4
Molecular Weight447.37 g/mol
Exact Mass446.11
IUPAC Name2-[1-(2-bromo-5-phenylmethoxyphenyl)ethoxy]-2-cyclohexylacetic acid
SMILESCC(OC(C(=O)O)C1CCCCC1)c1cc(OCc2ccccc2)ccc1Br
InChIInChI=1S/C23H27BrO4/c1-16(28-22(23(25)26)18-10-6-3-7-11-18)20-14-19(12-13-21(20)24)27-15-17-8-4-2-5-9-17/h2,4-5,8-9,12-14,16,18,22H,3,6-7,10-11,15H2,1H3,(H,25,26)
InChIKeyOOQCLYNXHAPODS-UHFFFAOYSA-N
XLogP6.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(2-bromo-5-phenylmethoxyphenyl)ethanol
CID 171991585
N-(2-bromo-5-phenylmethoxyphenyl)cyclopentanecarboxamide
CID 58221370
2-[(R)-amino(cyclohexyl)methyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214482
1-(2-bromo-4-phenylmethoxyphenyl)ethanone
CID 70433955
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
4-phenylmethoxy-2-propan-2-ylbenzoic acid
CID 23134235
1-(2-bromo-5-phenylmethoxyphenyl)propan-1-one
CID 83988722
(2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone
CID 67313980
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297
cyclopropyl-(2-methyl-4-phenylmethoxyphenyl)methanamine
CID 4210839
cyclopropyl-(2-methyl-4-phenylmethoxyphenyl)methanone
CID 82553608

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-5-phenylmethoxyphenyl)ethoxy]-2-cyclohexylacetic acid?
The IUPAC name of 2-[1-(2-bromo-5-phenylmethoxyphenyl)ethoxy]-2-cyclohexylacetic acid (CID 170706738) is 2-[1-(2-bromo-5-phenylmethoxyphenyl)ethoxy]-2-cyclohexylacetic acid.
What is the SMILES notation for 2-[1-(2-bromo-5-phenylmethoxyphenyl)ethoxy]-2-cyclohexylacetic acid?
The canonical SMILES for 2-[1-(2-bromo-5-phenylmethoxyphenyl)ethoxy]-2-cyclohexylacetic acid is CC(OC(C(=O)O)C1CCCCC1)c1cc(OCc2ccccc2)ccc1Br.
What is the InChIKey of 2-[1-(2-bromo-5-phenylmethoxyphenyl)ethoxy]-2-cyclohexylacetic acid?
The InChIKey is OOQCLYNXHAPODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrO4/c1-16(28-22(23(25)26)18-10-6-3-7-11-18)20-14-19(12-13-21(20)24)27-15-17-8-4-2-5-9-17/h2,4-5,8-9,12-14,16,18,22H,3,6-7,10-11,15H2,1H3,(H,25,26).
What are the key properties of 2-[1-(2-bromo-5-phenylmethoxyphenyl)ethoxy]-2-cyclohexylacetic acid?
2-[1-(2-bromo-5-phenylmethoxyphenyl)ethoxy]-2-cyclohexylacetic acid has a molecular weight of 447.37 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-5-phenylmethoxyphenyl)ethoxy]-2-cyclohexylacetic acid is sourced from PubChem (CID 170706738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).