[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate

C29H31F3O5 — CID 146390582

IUPAC[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
SMILESC=CC(=O)OC1CCC(Oc2ccc3cc(-c4ccc(CCCCC)cc4OC)oc3c2)C1C(F)(F)F
InChIInChI=1S/C29H31F3O5/c1-4-6-7-8-18-9-12-21(25(15-18)34-3)26-16-19-10-11-20(17-24(19)36-26)35-22-13-14-23(37-27(33)5-2)28(22)29(30,31)32/h5,9-12,15-17,22-23,28H,2,4,6-8,13-14H2,1,3H3
InChIKeyOJURVHMFGYHFOR-UHFFFAOYSA-N
MW516.56 g/mol
LogP7.66
Rot. Bonds10

About [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate

[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate (PubChem CID 146390582) has the molecular formula C29H31F3O5 and a molecular weight of 516.56 g/mol. Its IUPAC name is [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
PubChem CID146390582
Molecular FormulaC29H31F3O5
Molecular Weight516.56 g/mol
Exact Mass516.21
IUPAC Name[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
SMILESC=CC(=O)OC1CCC(Oc2ccc3cc(-c4ccc(CCCCC)cc4OC)oc3c2)C1C(F)(F)F
InChIInChI=1S/C29H31F3O5/c1-4-6-7-8-18-9-12-21(25(15-18)34-3)26-16-19-10-11-20(17-24(19)36-26)35-22-13-14-23(37-27(33)5-2)28(22)29(30,31)32/h5,9-12,15-17,22-23,28H,2,4,6-8,13-14H2,1,3H3
InChIKeyOJURVHMFGYHFOR-UHFFFAOYSA-N
XLogP7.66
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate with MolForge

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Related Compounds

[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methyl-2-(trifluoromethyl)cyclopentyl] 2,2-dimethylpropanoate
CID 155266337
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate
CID 146390995
[3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 3,5-diamino-2,2,3,5-tetramethylhexanoate
CID 162608919
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146390677
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate
CID 146390909
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306070
[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)
CID 160663467
6-methoxy-2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran
CID 146391174
[3-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 1,2,3,3-tetramethylaziridine-2-carboxylate
CID 155262654
[5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate
CID 154601578
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate
CID 146390852
[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 [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate?
The IUPAC name of [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate (CID 146390582) is [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate.
What is the SMILES notation for [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate?
The canonical SMILES for [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate is C=CC(=O)OC1CCC(Oc2ccc3cc(-c4ccc(CCCCC)cc4OC)oc3c2)C1C(F)(F)F.
What is the InChIKey of [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate?
The InChIKey is OJURVHMFGYHFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3O5/c1-4-6-7-8-18-9-12-21(25(15-18)34-3)26-16-19-10-11-20(17-24(19)36-26)35-22-13-14-23(37-27(33)5-2)28(22)29(30,31)32/h5,9-12,15-17,22-23,28H,2,4,6-8,13-14H2,1,3H3.
What are the key properties of [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate?
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate has a molecular weight of 516.56 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate is sourced from PubChem (CID 146390582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).