[8-[[2-(6-ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate

C27H25F8NO3S — CID 146390638

IUPAC[8-[[2-(6-ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CC)nc3C)sc2c1
InChIInChI=1S/C27H25F8NO3S/c1-4-18-7-9-20(16(3)36-18)22-14-17-6-8-19(15-21(17)40-22)38-12-10-24(28,29)26(32,33)27(34,35)25(30,31)11-13-39-23(37)5-2/h5-9,14-15H,2,4,10-13H2,1,3H3
InChIKeyUANACPTXOMQKSB-UHFFFAOYSA-N
MW595.55 g/mol
LogP8.26
Rot. Bonds13

About [8-[[2-(6-ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate

[8-[[2-(6-ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate (PubChem CID 146390638) has the molecular formula C27H25F8NO3S and a molecular weight of 595.55 g/mol. Its IUPAC name is [8-[[2-(6-ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate.

Molecular Properties

Compound Name[8-[[2-(6-ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate
PubChem CID146390638
Molecular FormulaC27H25F8NO3S
Molecular Weight595.55 g/mol
Exact Mass595.14
IUPAC Name[8-[[2-(6-ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CC)nc3C)sc2c1
InChIInChI=1S/C27H25F8NO3S/c1-4-18-7-9-20(16(3)36-18)22-14-17-6-8-19(15-21(17)40-22)38-12-10-24(28,29)26(32,33)27(34,35)25(30,31)11-13-39-23(37)5-2/h5-9,14-15H,2,4,10-13H2,1,3H3
InChIKeyUANACPTXOMQKSB-UHFFFAOYSA-N
XLogP8.26
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.55
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-[[2-(6-ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate?
The IUPAC name of [8-[[2-(6-ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate (CID 146390638) is [8-[[2-(6-ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate.
What is the SMILES notation for [8-[[2-(6-ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate?
The canonical SMILES for [8-[[2-(6-ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate is C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CC)nc3C)sc2c1.
What is the InChIKey of [8-[[2-(6-ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate?
The InChIKey is UANACPTXOMQKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F8NO3S/c1-4-18-7-9-20(16(3)36-18)22-14-17-6-8-19(15-21(17)40-22)38-12-10-24(28,29)26(32,33)27(34,35)25(30,31)11-13-39-23(37)5-2/h5-9,14-15H,2,4,10-13H2,1,3H3.
What are the key properties of [8-[[2-(6-ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate?
[8-[[2-(6-ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate has a molecular weight of 595.55 g/mol, XLogP of 8.26, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[2-(6-ethyl-2-methyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate is sourced from PubChem (CID 146390638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).