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

C25H20ClF3O4 — CID 11294502

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

2-[2-chloro-4-methyl-3-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid (PubChem CID 11294502) has the molecular formula C25H20ClF3O4 and a molecular weight of 476.88 g/mol. Its IUPAC name is 2-[2-chloro-4-methyl-3-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-4-methyl-3-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
• PubChem CID: 11294502
• Molecular Formula: C25H20ClF3O4
• Molecular Weight: 476.88 g/mol
• Exact Mass: 476.10
• IUPAC Name: 2-[2-chloro-4-methyl-3-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid
• SMILES: Cc1ccc(CC(=O)O)c(Cl)c1Oc1cccc(OC/C=C/c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C25H20ClF3O4/c1-16-7-10-18(14-22(30)31)23(26)24(16)33-21-6-2-5-20(15-21)32-13-3-4-17-8-11-19(12-9-17)25(27,28)29/h2-12,15H,13-14H2,1H3,(H,30,31)/b4-3+
• InChIKey: LQBPQIYWOMCHKD-ONEGZZNKSA-N
• XLogP: 7.18
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.88
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[2-chloro-4-methyl-3-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid (CID 11294502) is 2-[2-chloro-4-methyl-3-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid.

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

The canonical SMILES for 2-[2-chloro-4-methyl-3-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid is Cc1ccc(CC(=O)O)c(Cl)c1Oc1cccc(OC/C=C/c2ccc(C(F)(F)F)cc2)c1.

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

The InChIKey is LQBPQIYWOMCHKD-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H20ClF3O4/c1-16-7-10-18(14-22(30)31)23(26)24(16)33-21-6-2-5-20(15-21)32-13-3-4-17-8-11-19(12-9-17)25(27,28)29/h2-12,15H,13-14H2,1H3,(H,30,31)/b4-3+.

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

2-[2-chloro-4-methyl-3-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid has a molecular weight of 476.88 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-methyl-3-[3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 11294502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).