2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid

C23H28O4 — CID 131877413

IUPAC2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid
SMILESCCC(C)(Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1)C(=O)O
InChIInChI=1S/C23H28O4/c1-3-22(2,21(25)26)27-20-13-9-18(10-14-20)23(15-5-4-6-16-23)17-7-11-19(24)12-8-17/h7-14,24H,3-6,15-16H2,1-2H3,(H,25,26)
InChIKeyARWMEFKFHXIAQR-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.27
Rot. Bonds6

About 2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid

2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid (PubChem CID 131877413) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid
PubChem CID131877413
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid
SMILESCCC(C)(Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1)C(=O)O
InChIInChI=1S/C23H28O4/c1-3-22(2,21(25)26)27-20-13-9-18(10-14-20)23(15-5-4-6-16-23)17-7-11-19(24)12-8-17/h7-14,24H,3-6,15-16H2,1-2H3,(H,25,26)
InChIKeyARWMEFKFHXIAQR-UHFFFAOYSA-N
XLogP5.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid?
The IUPAC name of 2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid (CID 131877413) is 2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid?
The canonical SMILES for 2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid is CCC(C)(Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid?
The InChIKey is ARWMEFKFHXIAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-3-22(2,21(25)26)27-20-13-9-18(10-14-20)23(15-5-4-6-16-23)17-7-11-19(24)12-8-17/h7-14,24H,3-6,15-16H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid?
2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid has a molecular weight of 368.47 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid is sourced from PubChem (CID 131877413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).