2-[2-fluoro-5-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid

C24H18F4O3 — CID 69496132

IUPAC2-[2-fluoro-5-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(-c2cccc(OCC=Cc3ccc(C(F)(F)F)cc3)c2)ccc1F
InChIInChI=1S/C24H18F4O3/c25-22-11-8-18(13-19(22)15-23(29)30)17-4-1-5-21(14-17)31-12-2-3-16-6-9-20(10-7-16)24(26,27)28/h1-11,13-14H,12,15H2,(H,29,30)
InChIKeyAIQAYUBPJMLBKA-UHFFFAOYSA-N
MW430.40 g/mol
LogP6.23
Rot. Bonds7

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

2-[2-fluoro-5-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid (PubChem CID 69496132) has the molecular formula C24H18F4O3 and a molecular weight of 430.40 g/mol. Its IUPAC name is 2-[2-fluoro-5-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-5-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid
PubChem CID69496132
Molecular FormulaC24H18F4O3
Molecular Weight430.40 g/mol
Exact Mass430.12
IUPAC Name2-[2-fluoro-5-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cc(-c2cccc(OCC=Cc3ccc(C(F)(F)F)cc3)c2)ccc1F
InChIInChI=1S/C24H18F4O3/c25-22-11-8-18(13-19(22)15-23(29)30)17-4-1-5-21(14-17)31-12-2-3-16-6-9-20(10-7-16)24(26,27)28/h1-11,13-14H,12,15H2,(H,29,30)
InChIKeyAIQAYUBPJMLBKA-UHFFFAOYSA-N
XLogP6.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.40
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-5-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid (CID 69496132) is 2-[2-fluoro-5-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-5-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-5-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid is O=C(O)Cc1cc(-c2cccc(OCC=Cc3ccc(C(F)(F)F)cc3)c2)ccc1F.
What is the InChIKey of 2-[2-fluoro-5-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid?
The InChIKey is AIQAYUBPJMLBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4O3/c25-22-11-8-18(13-19(22)15-23(29)30)17-4-1-5-21(14-17)31-12-2-3-16-6-9-20(10-7-16)24(26,27)28/h1-11,13-14H,12,15H2,(H,29,30).
What are the key properties of 2-[2-fluoro-5-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid?
2-[2-fluoro-5-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid has a molecular weight of 430.40 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 69496132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).