2-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoic acid

C20H12Cl2F4O4 — CID 19809673

About 2-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoic acid

2-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoic acid (PubChem CID 19809673) has the molecular formula C20H12Cl2F4O4 and a molecular weight of 463.21 g/mol. Its IUPAC name is 2-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoic acid
• PubChem CID: 19809673
• Molecular Formula: C20H12Cl2F4O4
• Molecular Weight: 463.21 g/mol
• Exact Mass: 462.00
• IUPAC Name: 2-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoic acid
• SMILES: CC(Oc1cccc2c(Oc3c(Cl)cc(C(F)(F)F)c(F)c3Cl)cccc12)C(=O)O
• InChI: InChI=1S/C20H12Cl2F4O4/c1-9(19(27)28)29-14-6-2-5-11-10(14)4-3-7-15(11)30-18-13(21)8-12(20(24,25)26)17(23)16(18)22/h2-9H,1H3,(H,27,28)
• InChIKey: OYBGYCWEUCPHSG-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.21
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoic acid?

The IUPAC name of 2-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoic acid (CID 19809673) is 2-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoic acid.

What is the SMILES notation for 2-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoic acid?

The canonical SMILES for 2-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoic acid is CC(Oc1cccc2c(Oc3c(Cl)cc(C(F)(F)F)c(F)c3Cl)cccc12)C(=O)O.

What is the InChIKey of 2-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoic acid?

The InChIKey is OYBGYCWEUCPHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F4O4/c1-9(19(27)28)29-14-6-2-5-11-10(14)4-3-7-15(11)30-18-13(21)8-12(20(24,25)26)17(23)16(18)22/h2-9H,1H3,(H,27,28).

What are the key properties of 2-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoic acid?

2-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoic acid has a molecular weight of 463.21 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-yl]oxypropanoic acid is sourced from PubChem (CID 19809673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).