[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate

C27H29F3O4 — CID 146390852

IUPAC[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)COc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1
InChIInChI=1S/C27H29F3O4/c1-4-6-7-8-19-9-12-22(23(13-19)27(28,29)30)25-14-20-10-11-21(15-24(20)34-25)32-16-18(3)17-33-26(31)5-2/h5,9-15,18H,2,4,6-8,16-17H2,1,3H3
InChIKeyLSISXLXEJDTDKN-UHFFFAOYSA-N
MW474.52 g/mol
LogP7.60
Rot. Bonds11

About [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate

[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate (PubChem CID 146390852) has the molecular formula C27H29F3O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate
PubChem CID146390852
Molecular FormulaC27H29F3O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)COc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1
InChIInChI=1S/C27H29F3O4/c1-4-6-7-8-19-9-12-22(23(13-19)27(28,29)30)25-14-20-10-11-21(15-24(20)34-25)32-16-18(3)17-33-26(31)5-2/h5,9-15,18H,2,4,6-8,16-17H2,1,3H3
InChIKeyLSISXLXEJDTDKN-UHFFFAOYSA-N
XLogP7.60
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-hydroxy-6-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 2-methylpropanoate
CID 155238658
[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-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 160898067
[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-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391058
[2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate
CID 145263260
[5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate
CID 154601578
[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 2-tert-butyl-3,3-dimethylbutanoate
CID 155262515
[3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155262468
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate
CID 146390865
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate
CID 146390672
[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate
CID 170017631

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate?
The IUPAC name of [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate (CID 146390852) is [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate.
What is the SMILES notation for [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate?
The canonical SMILES for [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate is C=CC(=O)OCC(C)COc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)oc2c1.
What is the InChIKey of [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate?
The InChIKey is LSISXLXEJDTDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O4/c1-4-6-7-8-19-9-12-22(23(13-19)27(28,29)30)25-14-20-10-11-21(15-24(20)34-25)32-16-18(3)17-33-26(31)5-2/h5,9-15,18H,2,4,6-8,16-17H2,1,3H3.
What are the key properties of [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate?
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate has a molecular weight of 474.52 g/mol, XLogP of 7.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate is sourced from PubChem (CID 146390852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).