2-[4-(3-chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid

C20H20ClFO3 — CID 11674960

IUPAC2-[4-(3-chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2ccc(F)c(Cl)c2)cc1C1CCCCC1
InChIInChI=1S/C20H20ClFO3/c21-17-11-15(6-8-18(17)22)14-7-9-19(25-12-20(23)24)16(10-14)13-4-2-1-3-5-13/h6-11,13H,1-5,12H2,(H,23,24)
InChIKeyCPJRNQCQWXFGAT-UHFFFAOYSA-N
MW362.83 g/mol
LogP5.66
Rot. Bonds5

About 2-[4-(3-chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid

2-[4-(3-chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid (PubChem CID 11674960) has the molecular formula C20H20ClFO3 and a molecular weight of 362.83 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid
PubChem CID11674960
Molecular FormulaC20H20ClFO3
Molecular Weight362.83 g/mol
Exact Mass362.11
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2ccc(F)c(Cl)c2)cc1C1CCCCC1
InChIInChI=1S/C20H20ClFO3/c21-17-11-15(6-8-18(17)22)14-7-9-19(25-12-20(23)24)16(10-14)13-4-2-1-3-5-13/h6-11,13H,1-5,12H2,(H,23,24)
InChIKeyCPJRNQCQWXFGAT-UHFFFAOYSA-N
XLogP5.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.83
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid (CID 11674960) is 2-[4-(3-chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid is O=C(O)COc1ccc(-c2ccc(F)c(Cl)c2)cc1C1CCCCC1.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid?
The InChIKey is CPJRNQCQWXFGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFO3/c21-17-11-15(6-8-18(17)22)14-7-9-19(25-12-20(23)24)16(10-14)13-4-2-1-3-5-13/h6-11,13H,1-5,12H2,(H,23,24).
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid?
2-[4-(3-chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid has a molecular weight of 362.83 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid is sourced from PubChem (CID 11674960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).