2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid

C24H19F3O4 — CID 68670820

IUPAC2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
SMILESCc1c(Oc2ccccc2OCC=Cc2ccc(C(F)(F)F)cc2)cccc1C(=O)O
InChIInChI=1S/C24H19F3O4/c1-16-19(23(28)29)7-4-10-20(16)31-22-9-3-2-8-21(22)30-15-5-6-17-11-13-18(14-12-17)24(25,26)27/h2-14H,15H2,1H3,(H,28,29)
InChIKeyUULFSIHEAOYDBI-UHFFFAOYSA-N
MW428.41 g/mol
LogP6.60
Rot. Bonds7

About 2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid

2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid (PubChem CID 68670820) has the molecular formula C24H19F3O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is 2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
PubChem CID68670820
Molecular FormulaC24H19F3O4
Molecular Weight428.41 g/mol
Exact Mass428.12
IUPAC Name2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
SMILESCc1c(Oc2ccccc2OCC=Cc2ccc(C(F)(F)F)cc2)cccc1C(=O)O
InChIInChI=1S/C24H19F3O4/c1-16-19(23(28)29)7-4-10-20(16)31-22-9-3-2-8-21(22)30-15-5-6-17-11-13-18(14-12-17)24(25,26)27/h2-14H,15H2,1H3,(H,28,29)
InChIKeyUULFSIHEAOYDBI-UHFFFAOYSA-N
XLogP6.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The IUPAC name of 2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid (CID 68670820) is 2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid.
What is the SMILES notation for 2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The canonical SMILES for 2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid is Cc1c(Oc2ccccc2OCC=Cc2ccc(C(F)(F)F)cc2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The InChIKey is UULFSIHEAOYDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O4/c1-16-19(23(28)29)7-4-10-20(16)31-22-9-3-2-8-21(22)30-15-5-6-17-11-13-18(14-12-17)24(25,26)27/h2-14H,15H2,1H3,(H,28,29).
What are the key properties of 2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid has a molecular weight of 428.41 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid is sourced from PubChem (CID 68670820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).