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

C22H18Cl3F3O5 — CID 173157164

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

2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid (PubChem CID 173157164) has the molecular formula C22H18Cl3F3O5 and a molecular weight of 525.73 g/mol. Its IUPAC name is 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid.

Molecular Properties

• Compound Name: 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
• PubChem CID: 173157164
• Molecular Formula: C22H18Cl3F3O5
• Molecular Weight: 525.73 g/mol
• Exact Mass: 524.02
• IUPAC Name: 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid
• SMILES: COC(C)=C(C(=O)O)c1ccccc1COc1cc(Cl)c(OCC=C(Cl)C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C22H18Cl3F3O5/c1-12(31-2)19(21(29)30)15-6-4-3-5-13(15)11-33-14-9-16(23)20(17(24)10-14)32-8-7-18(25)22(26,27)28/h3-7,9-10H,8,11H2,1-2H3,(H,29,30)
• InChIKey: WAIJLNYPPAIBPQ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.73
LogP ≤ 5	7.10
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-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid?

The IUPAC name of 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid (CID 173157164) is 2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid.

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

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

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

The InChIKey is WAIJLNYPPAIBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F3O5/c1-12(31-2)19(21(29)30)15-6-4-3-5-13(15)11-33-14-9-16(23)20(17(24)10-14)32-8-7-18(25)22(26,27)28/h3-7,9-10H,8,11H2,1-2H3,(H,29,30).

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

2-[2-[[3,5-dichloro-4-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid has a molecular weight of 525.73 g/mol, XLogP of 7.10, 9 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-(3-chloro-4,4,4-trifluorobut-2-enoxy)phenoxy]methyl]phenyl]-3-methoxybut-2-enoic acid is sourced from PubChem (CID 173157164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).