3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid

C19H15Cl3F3NO5 — CID 22318624

About 3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid

3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid (PubChem CID 22318624) has the molecular formula C19H15Cl3F3NO5 and a molecular weight of 500.68 g/mol. Its IUPAC name is 3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid
• PubChem CID: 22318624
• Molecular Formula: C19H15Cl3F3NO5
• Molecular Weight: 500.68 g/mol
• Exact Mass: 499.00
• IUPAC Name: 3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid
• SMILES: O=C(O)c1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCOc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C19H15Cl3F3NO5/c20-14-9-12(29-7-4-15(21)22)8-13(18(27)28)17(14)31-6-1-5-30-16-3-2-11(10-26-16)19(23,24)25/h2-4,8-10H,1,5-7H2,(H,27,28)
• InChIKey: HYYAENRKTKPTPX-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid?

The IUPAC name of 3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid (CID 22318624) is 3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid.

What is the SMILES notation for 3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid?

The canonical SMILES for 3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid is O=C(O)c1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCOc1ccc(C(F)(F)F)cn1.

What is the InChIKey of 3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid?

The InChIKey is HYYAENRKTKPTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3F3NO5/c20-14-9-12(29-7-4-15(21)22)8-13(18(27)28)17(14)31-6-1-5-30-16-3-2-11(10-26-16)19(23,24)25/h2-4,8-10H,1,5-7H2,(H,27,28).

What are the key properties of 3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid?

3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid has a molecular weight of 500.68 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]benzoic acid is sourced from PubChem (CID 22318624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).