ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate

C28H37ClF3NO5Si — CID 86617674

About ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate

ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate (PubChem CID 86617674) has the molecular formula C28H37ClF3NO5Si and a molecular weight of 588.14 g/mol. Its IUPAC name is ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate
• PubChem CID: 86617674
• Molecular Formula: C28H37ClF3NO5Si
• Molecular Weight: 588.14 g/mol
• Exact Mass: 587.21
• IUPAC Name: ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc(OCCO[Si](C(C)C)(C(C)C)C(C)C)cc1Oc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C28H37ClF3NO5Si/c1-8-35-26(34)12-10-21-9-11-23(36-13-14-37-39(18(2)3,19(4)5)20(6)7)16-25(21)38-27-24(29)15-22(17-33-27)28(30,31)32/h9-12,15-20H,8,13-14H2,1-7H3/b12-10+
• InChIKey: KAXJKFALBXFZDI-ZRDIBKRKSA-N
• XLogP: 8.69
• TPSA: 66.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.14
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate (CID 86617674) is ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OCCO[Si](C(C)C)(C(C)C)C(C)C)cc1Oc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate?

The InChIKey is KAXJKFALBXFZDI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C28H37ClF3NO5Si/c1-8-35-26(34)12-10-21-9-11-23(36-13-14-37-39(18(2)3,19(4)5)20(6)7)16-25(21)38-27-24(29)15-22(17-33-27)28(30,31)32/h9-12,15-20H,8,13-14H2,1-7H3/b12-10+.

What are the key properties of ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate?

ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate has a molecular weight of 588.14 g/mol, XLogP of 8.69, 13 rotatable bonds, 0 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-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 86617674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).