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

C26H23F3O4 — CID 68670680

IUPAC2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1Oc1cc(OCC=Cc2ccc(C(F)(F)F)cc2)ccc1C
InChIInChI=1S/C26H23F3O4/c1-17-5-7-20(15-25(30)31)14-23(17)33-24-16-22(12-6-18(24)2)32-13-3-4-19-8-10-21(11-9-19)26(27,28)29/h3-12,14,16H,13,15H2,1-2H3,(H,30,31)
InChIKeyDHFDPZVXIFQLJU-UHFFFAOYSA-N
MW456.46 g/mol
LogP6.83
Rot. Bonds8

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

2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid (PubChem CID 68670680) has the molecular formula C26H23F3O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is 2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
PubChem CID68670680
Molecular FormulaC26H23F3O4
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC Name2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1Oc1cc(OCC=Cc2ccc(C(F)(F)F)cc2)ccc1C
InChIInChI=1S/C26H23F3O4/c1-17-5-7-20(15-25(30)31)14-23(17)33-24-16-22(12-6-18(24)2)32-13-3-4-19-8-10-21(11-9-19)26(27,28)29/h3-12,14,16H,13,15H2,1-2H3,(H,30,31)
InChIKeyDHFDPZVXIFQLJU-UHFFFAOYSA-N
XLogP6.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid (CID 68670680) is 2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid is Cc1ccc(CC(=O)O)cc1Oc1cc(OCC=Cc2ccc(C(F)(F)F)cc2)ccc1C.
What is the InChIKey of 2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid?
The InChIKey is DHFDPZVXIFQLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3O4/c1-17-5-7-20(15-25(30)31)14-23(17)33-24-16-22(12-6-18(24)2)32-13-3-4-19-8-10-21(11-9-19)26(27,28)29/h3-12,14,16H,13,15H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid?
2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid has a molecular weight of 456.46 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[2-methyl-5-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 68670680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).