[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate

C24H24F3NO4 — CID 146390865

IUPAC[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1)C(F)(F)F
InChIInChI=1S/C24H24F3NO4/c1-4-17-8-10-19(20(5-2)28-17)22-11-15-7-9-18(12-21(15)32-22)30-13-16(24(25,26)27)14-31-23(29)6-3/h6-12,16H,3-5,13-14H2,1-2H3
InChIKeyZYOIQEWZIHMLCU-UHFFFAOYSA-N
MW447.45 g/mol
LogP5.91
Rot. Bonds9

About [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate

[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate (PubChem CID 146390865) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate
PubChem CID146390865
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Name[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1)C(F)(F)F
InChIInChI=1S/C24H24F3NO4/c1-4-17-8-10-19(20(5-2)28-17)22-11-15-7-9-18(12-21(15)32-22)30-13-16(24(25,26)27)14-31-23(29)6-3/h6-12,16H,3-5,13-14H2,1-2H3
InChIKeyZYOIQEWZIHMLCU-UHFFFAOYSA-N
XLogP5.91
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate
CID 146390860
[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
CID 162608927
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate
CID 146390852
[3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate
CID 146391415
[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate
CID 170017631
[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate
CID 170017671
[3,3,3-trifluoro-2-[(2-oxo-3-phenylchromen-7-yl)oxymethyl]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262685
[3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate
CID 146390863
[3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]propyl] 2-methylprop-2-enoate
CID 155262358
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146390677
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
CID 155266322
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391058

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate?
The IUPAC name of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate (CID 146390865) is [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate.
What is the SMILES notation for [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate?
The canonical SMILES for [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate is C=CC(=O)OCC(COc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1)C(F)(F)F.
What is the InChIKey of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate?
The InChIKey is ZYOIQEWZIHMLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4/c1-4-17-8-10-19(20(5-2)28-17)22-11-15-7-9-18(12-21(15)32-22)30-13-16(24(25,26)27)14-31-23(29)6-3/h6-12,16H,3-5,13-14H2,1-2H3.
What are the key properties of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate?
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate has a molecular weight of 447.45 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate is sourced from PubChem (CID 146390865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).