2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid

C25H19Cl2F3O5 — CID 69304211

About 2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid

2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid (PubChem CID 69304211) has the molecular formula C25H19Cl2F3O5 and a molecular weight of 527.32 g/mol. Its IUPAC name is 2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid.

Molecular Properties

• Compound Name: 2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
• PubChem CID: 69304211
• Molecular Formula: C25H19Cl2F3O5
• Molecular Weight: 527.32 g/mol
• Exact Mass: 526.06
• IUPAC Name: 2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
• SMILES: COC(C)=C(C(=O)O)c1ccccc1COc1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2)c(Cl)c1
• InChI: InChI=1S/C25H19Cl2F3O5/c1-14(33-2)22(24(31)32)19-6-4-3-5-15(19)13-34-18-11-20(26)23(21(27)12-18)35-17-9-7-16(8-10-17)25(28,29)30/h3-12H,13H2,1-2H3,(H,31,32)
• InChIKey: PMARNBCQNFVZTI-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.32
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?

The IUPAC name of 2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid (CID 69304211) is 2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid.

What is the SMILES notation for 2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?

The canonical SMILES for 2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid is COC(C)=C(C(=O)O)c1ccccc1COc1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2)c(Cl)c1.

What is the InChIKey of 2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?

The InChIKey is PMARNBCQNFVZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F3O5/c1-14(33-2)22(24(31)32)19-6-4-3-5-15(19)13-34-18-11-20(26)23(21(27)12-18)35-17-9-7-16(8-10-17)25(28,29)30/h3-12H,13H2,1-2H3,(H,31,32).

What are the key properties of 2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?

2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid has a molecular weight of 527.32 g/mol, XLogP of 7.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3,5-dichloro-4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid is sourced from PubChem (CID 69304211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).