3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid

C20H17Cl2F3O3 — CID 66940838

IUPAC3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
SMILESO=C(O)C(CC1CC1)c1ccc(-c2ccc(Cl)c(Cl)c2)c(OCC(F)(F)F)c1
InChIInChI=1S/C20H17Cl2F3O3/c21-16-6-4-12(8-17(16)22)14-5-3-13(9-18(14)28-10-20(23,24)25)15(19(26)27)7-11-1-2-11/h3-6,8-9,11,15H,1-2,7,10H2,(H,26,27)
InChIKeyHSDZGEREIJUAAD-UHFFFAOYSA-N
MW433.25 g/mol
LogP6.57
Rot. Bonds7

About 3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid

3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid (PubChem CID 66940838) has the molecular formula C20H17Cl2F3O3 and a molecular weight of 433.25 g/mol. Its IUPAC name is 3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
PubChem CID66940838
Molecular FormulaC20H17Cl2F3O3
Molecular Weight433.25 g/mol
Exact Mass432.05
IUPAC Name3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
SMILESO=C(O)C(CC1CC1)c1ccc(-c2ccc(Cl)c(Cl)c2)c(OCC(F)(F)F)c1
InChIInChI=1S/C20H17Cl2F3O3/c21-16-6-4-12(8-17(16)22)14-5-3-13(9-18(14)28-10-20(23,24)25)15(19(26)27)7-11-1-2-11/h3-6,8-9,11,15H,1-2,7,10H2,(H,26,27)
InChIKeyHSDZGEREIJUAAD-UHFFFAOYSA-N
XLogP6.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.25
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid (CID 66940838) is 3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid is O=C(O)C(CC1CC1)c1ccc(-c2ccc(Cl)c(Cl)c2)c(OCC(F)(F)F)c1.
What is the InChIKey of 3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid?
The InChIKey is HSDZGEREIJUAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3O3/c21-16-6-4-12(8-17(16)22)14-5-3-13(9-18(14)28-10-20(23,24)25)15(19(26)27)7-11-1-2-11/h3-6,8-9,11,15H,1-2,7,10H2,(H,26,27).
What are the key properties of 3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid?
3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid has a molecular weight of 433.25 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[4-(3,4-dichlorophenyl)-3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid is sourced from PubChem (CID 66940838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).