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

C25H21F3O4 — CID 11154941

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

2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid (PubChem CID 11154941) has the molecular formula C25H21F3O4 and a molecular weight of 442.43 g/mol. Its IUPAC name is 2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
• PubChem CID: 11154941
• Molecular Formula: C25H21F3O4
• Molecular Weight: 442.43 g/mol
• Exact Mass: 442.14
• IUPAC Name: 2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
• SMILES: Cc1ccc(Oc2cccc(CC(=O)O)c2)c(OC/C=C/c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C25H21F3O4/c1-17-7-12-22(32-21-6-2-4-19(15-21)16-24(29)30)23(14-17)31-13-3-5-18-8-10-20(11-9-18)25(26,27)28/h2-12,14-15H,13,16H2,1H3,(H,29,30)/b5-3+
• InChIKey: LEEDBWQZZRLJOD-HWKANZROSA-N
• XLogP: 6.53
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.43
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid?

The IUPAC name of 2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid (CID 11154941) is 2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid is Cc1ccc(Oc2cccc(CC(=O)O)c2)c(OC/C=C/c2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid?

The InChIKey is LEEDBWQZZRLJOD-HWKANZROSA-N. The full InChI is InChI=1S/C25H21F3O4/c1-17-7-12-22(32-21-6-2-4-19(15-21)16-24(29)30)23(14-17)31-13-3-5-18-8-10-20(11-9-18)25(26,27)28/h2-12,14-15H,13,16H2,1H3,(H,29,30)/b5-3+.

What are the key properties of 2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid?

2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid has a molecular weight of 442.43 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-methyl-2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 11154941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).