[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate

C28H34O5 — CID 160898067

IUPAC[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1
InChIInChI=1S/C28H34O5/c1-6-7-8-9-21-10-13-24(26(14-21)30-5)27-15-22-11-12-23(16-25(22)33-27)31-17-20(4)18-32-28(29)19(2)3/h10-16,20H,2,6-9,17-18H2,1,3-5H3
InChIKeyGWVGDZCMMUMZHZ-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.98
Rot. Bonds12

About [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate

[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate (PubChem CID 160898067) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
PubChem CID160898067
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Name[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1
InChIInChI=1S/C28H34O5/c1-6-7-8-9-21-10-13-24(26(14-21)30-5)27-15-22-11-12-23(16-25(22)33-27)31-17-20(4)18-32-28(29)19(2)3/h10-16,20H,2,6-9,17-18H2,1,3-5H3
InChIKeyGWVGDZCMMUMZHZ-UHFFFAOYSA-N
XLogP6.98
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.98
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'}

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Related Compounds

[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate
CID 153306106
[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate
CID 154601477
[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
[3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate
CID 158932714
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-methylprop-2-enoate
CID 146390920
[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
[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
[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
[2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate
CID 154601517
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146390592
[3-[[1,1-difluoro-3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2,3-diaminopropanoate
CID 162608853

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate (CID 160898067) is [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1.
What is the InChIKey of [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate?
The InChIKey is GWVGDZCMMUMZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O5/c1-6-7-8-9-21-10-13-24(26(14-21)30-5)27-15-22-11-12-23(16-25(22)33-27)31-17-20(4)18-32-28(29)19(2)3/h10-16,20H,2,6-9,17-18H2,1,3-5H3.
What are the key properties of [3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate?
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate has a molecular weight of 450.58 g/mol, XLogP of 6.98, 12 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-methylpropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 160898067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).