(2S)-3-[4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid

C22H20F6O4 — CID 20765805

IUPAC(2S)-3-[4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C22H20F6O4/c1-2-31-19(20(29)30)12-14-5-7-18(8-6-14)32-9-3-4-15-10-16(21(23,24)25)13-17(11-15)22(26,27)28/h3-8,10-11,13,19H,2,9,12H2,1H3,(H,29,30)/b4-3+/t19-/m0/s1
InChIKeyBVMXQQASLFJCNS-RTLBZRNLSA-N
MW462.39 g/mol
LogP5.85
Rot. Bonds9

About (2S)-3-[4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 20765805) has the molecular formula C22H20F6O4 and a molecular weight of 462.39 g/mol. Its IUPAC name is (2S)-3-[4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID20765805
Molecular FormulaC22H20F6O4
Molecular Weight462.39 g/mol
Exact Mass462.13
IUPAC Name(2S)-3-[4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)O
InChIInChI=1S/C22H20F6O4/c1-2-31-19(20(29)30)12-14-5-7-18(8-6-14)32-9-3-4-15-10-16(21(23,24)25)13-17(11-15)22(26,27)28/h3-8,10-11,13,19H,2,9,12H2,1H3,(H,29,30)/b4-3+/t19-/m0/s1
InChIKeyBVMXQQASLFJCNS-RTLBZRNLSA-N
XLogP5.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid (CID 20765805) is (2S)-3-[4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OC/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is BVMXQQASLFJCNS-RTLBZRNLSA-N. The full InChI is InChI=1S/C22H20F6O4/c1-2-31-19(20(29)30)12-14-5-7-18(8-6-14)32-9-3-4-15-10-16(21(23,24)25)13-17(11-15)22(26,27)28/h3-8,10-11,13,19H,2,9,12H2,1H3,(H,29,30)/b4-3+/t19-/m0/s1.
What are the key properties of (2S)-3-[4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 462.39 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 20765805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).