2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid

C20H20ClF3O4S — CID 11178409

IUPAC2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid
SMILESCCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C20H20ClF3O4S/c1-2-27-16(11-28-15-6-4-14(5-7-15)20(22,23)24)12-29-18-8-3-13(9-17(18)21)10-19(25)26/h3-9,16H,2,10-12H2,1H3,(H,25,26)
InChIKeyUIZWCLWHYGIZAM-UHFFFAOYSA-N
MW448.89 g/mol
LogP5.56
Rot. Bonds10

About 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid

2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid (PubChem CID 11178409) has the molecular formula C20H20ClF3O4S and a molecular weight of 448.89 g/mol. Its IUPAC name is 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid
PubChem CID11178409
Molecular FormulaC20H20ClF3O4S
Molecular Weight448.89 g/mol
Exact Mass448.07
IUPAC Name2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid
SMILESCCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C20H20ClF3O4S/c1-2-27-16(11-28-15-6-4-14(5-7-15)20(22,23)24)12-29-18-8-3-13(9-17(18)21)10-19(25)26/h3-9,16H,2,10-12H2,1H3,(H,25,26)
InChIKeyUIZWCLWHYGIZAM-UHFFFAOYSA-N
XLogP5.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.89
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid (CID 11178409) is 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid is CCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)O)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid?
The InChIKey is UIZWCLWHYGIZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O4S/c1-2-27-16(11-28-15-6-4-14(5-7-15)20(22,23)24)12-29-18-8-3-13(9-17(18)21)10-19(25)26/h3-9,16H,2,10-12H2,1H3,(H,25,26).
What are the key properties of 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid?
2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid has a molecular weight of 448.89 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 11178409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).