ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate

C20H20Cl2F3NO3 — CID 86629103

About ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate

ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate (PubChem CID 86629103) has the molecular formula C20H20Cl2F3NO3 and a molecular weight of 450.28 g/mol. Its IUPAC name is ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate
• PubChem CID: 86629103
• Molecular Formula: C20H20Cl2F3NO3
• Molecular Weight: 450.28 g/mol
• Exact Mass: 449.08
• IUPAC Name: ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate
• SMILES: CCOC(=O)CCc1ccc(C(C)C(O)(c2ccnc(Cl)c2)C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C20H20Cl2F3NO3/c1-3-29-18(27)7-5-13-4-6-15(16(21)10-13)12(2)19(28,20(23,24)25)14-8-9-26-17(22)11-14/h4,6,8-12,28H,3,5,7H2,1-2H3
• InChIKey: AOKUYZDXCNECEA-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.28
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate?

The IUPAC name of ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate (CID 86629103) is ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate.

What is the SMILES notation for ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate?

The canonical SMILES for ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate is CCOC(=O)CCc1ccc(C(C)C(O)(c2ccnc(Cl)c2)C(F)(F)F)c(Cl)c1.

What is the InChIKey of ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate?

The InChIKey is AOKUYZDXCNECEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F3NO3/c1-3-29-18(27)7-5-13-4-6-15(16(21)10-13)12(2)19(28,20(23,24)25)14-8-9-26-17(22)11-14/h4,6,8-12,28H,3,5,7H2,1-2H3.

What are the key properties of ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate?

ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate has a molecular weight of 450.28 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]propanoate is sourced from PubChem (CID 86629103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).