[2-(3,5-dichloro-2-pyridinyl)-2-hydroxyethyl] 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate

C23H17Cl3F3NO5 — CID 88743449

About [2-(3,5-dichloro-2-pyridinyl)-2-hydroxyethyl] 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate

[2-(3,5-dichloro-2-pyridinyl)-2-hydroxyethyl] 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate (PubChem CID 88743449) has the molecular formula C23H17Cl3F3NO5 and a molecular weight of 550.74 g/mol. Its IUPAC name is [2-(3,5-dichloro-2-pyridinyl)-2-hydroxyethyl] 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

Molecular Properties

• Compound Name: [2-(3,5-dichloro-2-pyridinyl)-2-hydroxyethyl] 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
• PubChem CID: 88743449
• Molecular Formula: C23H17Cl3F3NO5
• Molecular Weight: 550.74 g/mol
• Exact Mass: 549.01
• IUPAC Name: [2-(3,5-dichloro-2-pyridinyl)-2-hydroxyethyl] 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
• SMILES: CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)OCC(O)c1ncc(Cl)cc1Cl
• InChI: InChI=1S/C23H17Cl3F3NO5/c1-12(22(32)33-11-19(31)21-18(26)9-14(24)10-30-21)34-15-3-5-16(6-4-15)35-20-7-2-13(8-17(20)25)23(27,28)29/h2-10,12,19,31H,11H2,1H3
• InChIKey: CUMLATKWLNSLIZ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloro-2-pyridinyl)-2-hydroxyethyl] 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?

The IUPAC name of [2-(3,5-dichloro-2-pyridinyl)-2-hydroxyethyl] 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate (CID 88743449) is [2-(3,5-dichloro-2-pyridinyl)-2-hydroxyethyl] 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate.

What is the SMILES notation for [2-(3,5-dichloro-2-pyridinyl)-2-hydroxyethyl] 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?

The canonical SMILES for [2-(3,5-dichloro-2-pyridinyl)-2-hydroxyethyl] 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)OCC(O)c1ncc(Cl)cc1Cl.

What is the InChIKey of [2-(3,5-dichloro-2-pyridinyl)-2-hydroxyethyl] 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?

The InChIKey is CUMLATKWLNSLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3F3NO5/c1-12(22(32)33-11-19(31)21-18(26)9-14(24)10-30-21)34-15-3-5-16(6-4-15)35-20-7-2-13(8-17(20)25)23(27,28)29/h2-10,12,19,31H,11H2,1H3.

What are the key properties of [2-(3,5-dichloro-2-pyridinyl)-2-hydroxyethyl] 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate?

[2-(3,5-dichloro-2-pyridinyl)-2-hydroxyethyl] 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate has a molecular weight of 550.74 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,5-dichloro-2-pyridinyl)-2-hydroxyethyl] 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate is sourced from PubChem (CID 88743449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).