3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propan-1-ol

C22H27ClF3NO5 — CID 68551354

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propan-1-ol

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propan-1-ol (PubChem CID 68551354) has the molecular formula C22H27ClF3NO5 and a molecular weight of 477.91 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propan-1-ol
• PubChem CID: 68551354
• Molecular Formula: C22H27ClF3NO5
• Molecular Weight: 477.91 g/mol
• Exact Mass: 477.15
• IUPAC Name: 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propan-1-ol
• SMILES: CCOCC(COCC)Oc1ccc(CCCO)c(Oc2ncc(C(F)(F)F)cc2Cl)c1
• InChI: InChI=1S/C22H27ClF3NO5/c1-3-29-13-18(14-30-4-2)31-17-8-7-15(6-5-9-28)20(11-17)32-21-19(23)10-16(12-27-21)22(24,25)26/h7-8,10-12,18,28H,3-6,9,13-14H2,1-2H3
• InChIKey: CSNVBQPZLQZNEI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 70.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.91
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propan-1-ol?

The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propan-1-ol (CID 68551354) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propan-1-ol.

What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propan-1-ol?

The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propan-1-ol is CCOCC(COCC)Oc1ccc(CCCO)c(Oc2ncc(C(F)(F)F)cc2Cl)c1.

What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propan-1-ol?

The InChIKey is CSNVBQPZLQZNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3NO5/c1-3-29-13-18(14-30-4-2)31-17-8-7-15(6-5-9-28)20(11-17)32-21-19(23)10-16(12-27-21)22(24,25)26/h7-8,10-12,18,28H,3-6,9,13-14H2,1-2H3.

What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propan-1-ol?

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propan-1-ol has a molecular weight of 477.91 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(1,3-diethoxypropan-2-yloxy)phenyl]propan-1-ol is sourced from PubChem (CID 68551354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).