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

C25H21F3O6 — CID 23122384

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

3,4-dimethoxy-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid (PubChem CID 23122384) has the molecular formula C25H21F3O6 and a molecular weight of 474.43 g/mol. Its IUPAC name is 3,4-dimethoxy-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid.

Molecular Properties

• Compound Name: 3,4-dimethoxy-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
• PubChem CID: 23122384
• Molecular Formula: C25H21F3O6
• Molecular Weight: 474.43 g/mol
• Exact Mass: 474.13
• IUPAC Name: 3,4-dimethoxy-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
• SMILES: COc1cc(C(=O)O)cc(Oc2ccccc2OC/C=C/c2ccc(C(F)(F)F)cc2)c1OC
• InChI: InChI=1S/C25H21F3O6/c1-31-21-14-17(24(29)30)15-22(23(21)32-2)34-20-8-4-3-7-19(20)33-13-5-6-16-9-11-18(12-10-16)25(26,27)28/h3-12,14-15H,13H2,1-2H3,(H,29,30)/b6-5+
• InChIKey: CSTWLIPQJTYRMY-AATRIKPKSA-N
• XLogP: 6.31
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.43
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?

The IUPAC name of 3,4-dimethoxy-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid (CID 23122384) is 3,4-dimethoxy-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid.

What is the SMILES notation for 3,4-dimethoxy-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?

The canonical SMILES for 3,4-dimethoxy-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid is COc1cc(C(=O)O)cc(Oc2ccccc2OC/C=C/c2ccc(C(F)(F)F)cc2)c1OC.

What is the InChIKey of 3,4-dimethoxy-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?

The InChIKey is CSTWLIPQJTYRMY-AATRIKPKSA-N. The full InChI is InChI=1S/C25H21F3O6/c1-31-21-14-17(24(29)30)15-22(23(21)32-2)34-20-8-4-3-7-19(20)33-13-5-6-16-9-11-18(12-10-16)25(26,27)28/h3-12,14-15H,13H2,1-2H3,(H,29,30)/b6-5+.

What are the key properties of 3,4-dimethoxy-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid?

3,4-dimethoxy-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid has a molecular weight of 474.43 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-5-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid is sourced from PubChem (CID 23122384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).