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

C24H19F3O4 — CID 11154582

IUPAC3-methyl-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
SMILESCc1cc(Oc2ccccc2OC/C=C/c2ccc(C(F)(F)F)cc2)cc(C(=O)O)c1
InChIInChI=1S/C24H19F3O4/c1-16-13-18(23(28)29)15-20(14-16)31-22-7-3-2-6-21(22)30-12-4-5-17-8-10-19(11-9-17)24(25,26)27/h2-11,13-15H,12H2,1H3,(H,28,29)/b5-4+
InChIKeyGKFMQXZOXZYKHK-SNAWJCMRSA-N
MW428.41 g/mol
LogP6.60
Rot. Bonds7

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

3-methyl-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid (PubChem CID 11154582) has the molecular formula C24H19F3O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is 3-methyl-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-methyl-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
PubChem CID11154582
Molecular FormulaC24H19F3O4
Molecular Weight428.41 g/mol
Exact Mass428.12
IUPAC Name3-methyl-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
SMILESCc1cc(Oc2ccccc2OC/C=C/c2ccc(C(F)(F)F)cc2)cc(C(=O)O)c1
InChIInChI=1S/C24H19F3O4/c1-16-13-18(23(28)29)15-20(14-16)31-22-7-3-2-6-21(22)30-12-4-5-17-8-10-19(11-9-17)24(25,26)27/h2-11,13-15H,12H2,1H3,(H,28,29)/b5-4+
InChIKeyGKFMQXZOXZYKHK-SNAWJCMRSA-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 3-methyl-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The IUPAC name of 3-methyl-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid (CID 11154582) is 3-methyl-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid.
What is the SMILES notation for 3-methyl-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The canonical SMILES for 3-methyl-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid is Cc1cc(Oc2ccccc2OC/C=C/c2ccc(C(F)(F)F)cc2)cc(C(=O)O)c1.
What is the InChIKey of 3-methyl-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
The InChIKey is GKFMQXZOXZYKHK-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H19F3O4/c1-16-13-18(23(28)29)15-20(14-16)31-22-7-3-2-6-21(22)30-12-4-5-17-8-10-19(11-9-17)24(25,26)27/h2-11,13-15H,12H2,1H3,(H,28,29)/b5-4+.
What are the key properties of 3-methyl-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?
3-methyl-5-[2-[(E)-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 3-methyl-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid is sourced from PubChem (CID 11154582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).