ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]prop-2-enoate

C22H23ClF3NO5 — CID 140521769

About ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]prop-2-enoate

ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]prop-2-enoate (PubChem CID 140521769) has the molecular formula C22H23ClF3NO5 and a molecular weight of 473.88 g/mol. Its IUPAC name is ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]prop-2-enoate
• PubChem CID: 140521769
• Molecular Formula: C22H23ClF3NO5
• Molecular Weight: 473.88 g/mol
• Exact Mass: 473.12
• IUPAC Name: ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc(OC(C)(C)CCO)cc1Oc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C22H23ClF3NO5/c1-4-30-19(29)8-6-14-5-7-16(32-21(2,3)9-10-28)12-18(14)31-20-17(23)11-15(13-27-20)22(24,25)26/h5-8,11-13,28H,4,9-10H2,1-3H3/b8-6+
• InChIKey: KDMBJVKMWXELHQ-SOFGYWHQSA-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 (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]prop-2-enoate (CID 140521769) is ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]prop-2-enoate.

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

The canonical SMILES for ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OC(C)(C)CCO)cc1Oc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]prop-2-enoate?

The InChIKey is KDMBJVKMWXELHQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H23ClF3NO5/c1-4-30-19(29)8-6-14-5-7-16(32-21(2,3)9-10-28)12-18(14)31-20-17(23)11-15(13-27-20)22(24,25)26/h5-8,11-13,28H,4,9-10H2,1-3H3/b8-6+.

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

ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]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 (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]prop-2-enoate is sourced from PubChem (CID 140521769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).