ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate

C22H23ClF3NO5 — CID 90967423

About ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate

ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate (PubChem CID 90967423) has the molecular formula C22H23ClF3NO5 and a molecular weight of 473.88 g/mol. Its IUPAC name is ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate
• PubChem CID: 90967423
• Molecular Formula: C22H23ClF3NO5
• Molecular Weight: 473.88 g/mol
• Exact Mass: 473.12
• IUPAC Name: ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate
• SMILES: CCOC(=O)C=Cc1ccc(OCCC(C)(C)O)cc1Oc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C22H23ClF3NO5/c1-4-30-19(28)8-6-14-5-7-16(31-10-9-21(2,3)29)12-18(14)32-20-17(23)11-15(13-27-20)22(24,25)26/h5-8,11-13,29H,4,9-10H2,1-3H3
• InChIKey: BLYQCNVVRJPFAX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.88
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate?

The IUPAC name of ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate (CID 90967423) is ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate.

What is the SMILES notation for ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate?

The canonical SMILES for ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(OCCC(C)(C)O)cc1Oc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate?

The InChIKey is BLYQCNVVRJPFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3NO5/c1-4-30-19(28)8-6-14-5-7-16(31-10-9-21(2,3)29)12-18(14)32-20-17(23)11-15(13-27-20)22(24,25)26/h5-8,11-13,29H,4,9-10H2,1-3H3.

What are the key properties of ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate?

ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate has a molecular weight of 473.88 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 90967423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).