[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate

C23H23F3O4S — CID 153303464

IUPAC[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOc1ccc2cc(-c3sc(CCCCC)cc3C(F)(F)F)oc2c1
InChIInChI=1S/C23H23F3O4S/c1-4-5-6-7-17-12-18(23(24,25)26)21(31-17)20-10-15-8-9-16(11-19(15)30-20)28-13-29-22(27)14(2)3/h8-12H,2,4-7,13H2,1,3H3
InChIKeyXSOHYQIQNICTLQ-UHFFFAOYSA-N
MW452.49 g/mol
LogP7.37
Rot. Bonds9

About [2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate

[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate (PubChem CID 153303464) has the molecular formula C23H23F3O4S and a molecular weight of 452.49 g/mol. Its IUPAC name is [2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate
PubChem CID153303464
Molecular FormulaC23H23F3O4S
Molecular Weight452.49 g/mol
Exact Mass452.13
IUPAC Name[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCOc1ccc2cc(-c3sc(CCCCC)cc3C(F)(F)F)oc2c1
InChIInChI=1S/C23H23F3O4S/c1-4-5-6-7-17-12-18(23(24,25)26)21(31-17)20-10-15-8-9-16(11-19(15)30-20)28-13-29-22(27)14(2)3/h8-12H,2,4-7,13H2,1,3H3
InChIKeyXSOHYQIQNICTLQ-UHFFFAOYSA-N
XLogP7.37
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran
CID 146722245
[2-methyl-4-[[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
CID 170047180
[4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238546
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146390592
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate
CID 146390674
[3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxyoctyl] 2-methylprop-2-enoate
CID 162061589
1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate
CID 153454849
[2-hydroxy-3-[2-[2-hydroxy-3-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]propoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 155005032
2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-thiol
CID 166777110
2-[5-pentyl-3-(trifluoromethoxy)thiophen-2-yl]-1-benzofuran-6-ol
CID 166777136
[4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238553
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 160898067

Frequently Asked Questions

What is the IUPAC name of [2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate?
The IUPAC name of [2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate (CID 153303464) is [2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate.
What is the SMILES notation for [2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate?
The canonical SMILES for [2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOc1ccc2cc(-c3sc(CCCCC)cc3C(F)(F)F)oc2c1.
What is the InChIKey of [2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate?
The InChIKey is XSOHYQIQNICTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O4S/c1-4-5-6-7-17-12-18(23(24,25)26)21(31-17)20-10-15-8-9-16(11-19(15)30-20)28-13-29-22(27)14(2)3/h8-12H,2,4-7,13H2,1,3H3.
What are the key properties of [2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate?
[2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate has a molecular weight of 452.49 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-pentyl-3-(trifluoromethyl)thiophen-2-yl]-1-benzofuran-6-yl]oxymethyl 2-methylprop-2-enoate is sourced from PubChem (CID 153303464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).