2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid

C29H29F3O6S — CID 11421645

IUPAC2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCCCC(=O)c1ccc(OC(COc2ccc(C(F)(F)F)cc2)CSc2ccc(OCC(=O)O)c(C)c2)cc1
InChIInChI=1S/C29H29F3O6S/c1-3-4-26(33)20-5-9-23(10-6-20)38-24(16-36-22-11-7-21(8-12-22)29(30,31)32)18-39-25-13-14-27(19(2)15-25)37-17-28(34)35/h5-15,24H,3-4,16-18H2,1-2H3,(H,34,35)
InChIKeyCWQIBOADRQLLDW-UHFFFAOYSA-N
MW562.61 g/mol
LogP7.08
Rot. Bonds14

About 2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 11421645) has the molecular formula C29H29F3O6S and a molecular weight of 562.61 g/mol. Its IUPAC name is 2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID11421645
Molecular FormulaC29H29F3O6S
Molecular Weight562.61 g/mol
Exact Mass562.16
IUPAC Name2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCCCC(=O)c1ccc(OC(COc2ccc(C(F)(F)F)cc2)CSc2ccc(OCC(=O)O)c(C)c2)cc1
InChIInChI=1S/C29H29F3O6S/c1-3-4-26(33)20-5-9-23(10-6-20)38-24(16-36-22-11-7-21(8-12-22)29(30,31)32)18-39-25-13-14-27(19(2)15-25)37-17-28(34)35/h5-15,24H,3-4,16-18H2,1-2H3,(H,34,35)
InChIKeyCWQIBOADRQLLDW-UHFFFAOYSA-N
XLogP7.08
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid (CID 11421645) is 2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid is CCCC(=O)c1ccc(OC(COc2ccc(C(F)(F)F)cc2)CSc2ccc(OCC(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is CWQIBOADRQLLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O6S/c1-3-4-26(33)20-5-9-23(10-6-20)38-24(16-36-22-11-7-21(8-12-22)29(30,31)32)18-39-25-13-14-27(19(2)15-25)37-17-28(34)35/h5-15,24H,3-4,16-18H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 562.61 g/mol, XLogP of 7.08, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-butanoylphenoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11421645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).