2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid

C25H21F3O5 — CID 23122342

IUPAC2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
SMILESCOc1cc(CC(=O)O)cc(Oc2cccc(OC/C=C/c3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C25H21F3O5/c1-31-22-12-18(14-24(29)30)13-23(16-22)33-21-6-2-5-20(15-21)32-11-3-4-17-7-9-19(10-8-17)25(26,27)28/h2-10,12-13,15-16H,11,14H2,1H3,(H,29,30)/b4-3+
InChIKeyGEYXIOFDZQGSIF-ONEGZZNKSA-N
MW458.43 g/mol
LogP6.23
Rot. Bonds9

About 2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid

2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid (PubChem CID 23122342) has the molecular formula C25H21F3O5 and a molecular weight of 458.43 g/mol. Its IUPAC name is 2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
PubChem CID23122342
Molecular FormulaC25H21F3O5
Molecular Weight458.43 g/mol
Exact Mass458.13
IUPAC Name2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
SMILESCOc1cc(CC(=O)O)cc(Oc2cccc(OC/C=C/c3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C25H21F3O5/c1-31-22-12-18(14-24(29)30)13-23(16-22)33-21-6-2-5-20(15-21)32-11-3-4-17-7-9-19(10-8-17)25(26,27)28/h2-10,12-13,15-16H,11,14H2,1H3,(H,29,30)/b4-3+
InChIKeyGEYXIOFDZQGSIF-ONEGZZNKSA-N
XLogP6.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid (CID 23122342) is 2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid is COc1cc(CC(=O)O)cc(Oc2cccc(OC/C=C/c3ccc(C(F)(F)F)cc3)c2)c1.
What is the InChIKey of 2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid?
The InChIKey is GEYXIOFDZQGSIF-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H21F3O5/c1-31-22-12-18(14-24(29)30)13-23(16-22)33-21-6-2-5-20(15-21)32-11-3-4-17-7-9-19(10-8-17)25(26,27)28/h2-10,12-13,15-16H,11,14H2,1H3,(H,29,30)/b4-3+.
What are the key properties of 2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid?
2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid has a molecular weight of 458.43 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-5-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 23122342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).