2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C31H39F3O5 — CID 71616290

IUPAC2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(C2CC2C(OCCC2CCCCC2)c2ccc(OC(F)(F)F)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C31H39F3O5/c1-19-16-23(17-20(2)27(19)39-30(3,4)29(35)36)25-18-26(25)28(37-15-14-21-8-6-5-7-9-21)22-10-12-24(13-11-22)38-31(32,33)34/h10-13,16-17,21,25-26,28H,5-9,14-15,18H2,1-4H3,(H,35,36)
InChIKeyLJNKNSLLALFXBC-UHFFFAOYSA-N
MW548.64 g/mol
LogP8.28
Rot. Bonds11

About 2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 71616290) has the molecular formula C31H39F3O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID71616290
Molecular FormulaC31H39F3O5
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Name2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(C2CC2C(OCCC2CCCCC2)c2ccc(OC(F)(F)F)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C31H39F3O5/c1-19-16-23(17-20(2)27(19)39-30(3,4)29(35)36)25-18-26(25)28(37-15-14-21-8-6-5-7-9-21)22-10-12-24(13-11-22)38-31(32,33)34/h10-13,16-17,21,25-26,28H,5-9,14-15,18H2,1-4H3,(H,35,36)
InChIKeyLJNKNSLLALFXBC-UHFFFAOYSA-N
XLogP8.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 71616290) is 2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(C2CC2C(OCCC2CCCCC2)c2ccc(OC(F)(F)F)cc2)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is LJNKNSLLALFXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3O5/c1-19-16-23(17-20(2)27(19)39-30(3,4)29(35)36)25-18-26(25)28(37-15-14-21-8-6-5-7-9-21)22-10-12-24(13-11-22)38-31(32,33)34/h10-13,16-17,21,25-26,28H,5-9,14-15,18H2,1-4H3,(H,35,36).
What are the key properties of 2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 548.64 g/mol, XLogP of 8.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-cyclohexylethoxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 71616290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).