(2R)-2-[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-phenylpropanoic acid

C22H15Cl2F3O4 — CID 10116163

IUPAC(2R)-2-[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Oc1c(Cl)cc(-c2ccc(OC(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C22H15Cl2F3O4/c23-17-11-15(14-6-8-16(9-7-14)31-22(25,26)27)12-18(24)20(17)30-19(21(28)29)10-13-4-2-1-3-5-13/h1-9,11-12,19H,10H2,(H,28,29)/t19-/m1/s1
InChIKeyPXWCQAYNONLOQE-LJQANCHMSA-N
MW471.26 g/mol
LogP6.63
Rot. Bonds7

About (2R)-2-[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-phenylpropanoic acid

(2R)-2-[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-phenylpropanoic acid (PubChem CID 10116163) has the molecular formula C22H15Cl2F3O4 and a molecular weight of 471.26 g/mol. Its IUPAC name is (2R)-2-[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-phenylpropanoic acid
PubChem CID10116163
Molecular FormulaC22H15Cl2F3O4
Molecular Weight471.26 g/mol
Exact Mass470.03
IUPAC Name(2R)-2-[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)Oc1c(Cl)cc(-c2ccc(OC(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C22H15Cl2F3O4/c23-17-11-15(14-6-8-16(9-7-14)31-22(25,26)27)12-18(24)20(17)30-19(21(28)29)10-13-4-2-1-3-5-13/h1-9,11-12,19H,10H2,(H,28,29)/t19-/m1/s1
InChIKeyPXWCQAYNONLOQE-LJQANCHMSA-N
XLogP6.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.26
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-phenylpropanoic acid (CID 10116163) is (2R)-2-[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)Oc1c(Cl)cc(-c2ccc(OC(F)(F)F)cc2)cc1Cl.
What is the InChIKey of (2R)-2-[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-phenylpropanoic acid?
The InChIKey is PXWCQAYNONLOQE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H15Cl2F3O4/c23-17-11-15(14-6-8-16(9-7-14)31-22(25,26)27)12-18(24)20(17)30-19(21(28)29)10-13-4-2-1-3-5-13/h1-9,11-12,19H,10H2,(H,28,29)/t19-/m1/s1.
What are the key properties of (2R)-2-[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-phenylpropanoic acid?
(2R)-2-[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-phenylpropanoic acid has a molecular weight of 471.26 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,6-dichloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 10116163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).