[5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate

C30H38O6 — CID 154601578

IUPAC[5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate
SMILESC=CC(=O)OCCCCC(CO)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1
InChIInChI=1S/C30H38O6/c1-4-6-7-10-22-12-15-26(28(17-22)33-3)29-18-24-13-14-25(19-27(24)36-29)35-21-23(20-31)11-8-9-16-34-30(32)5-2/h5,12-15,17-19,23,31H,2,4,6-11,16,20-21H2,1,3H3
InChIKeyYQGBFDZTCUQHCY-UHFFFAOYSA-N
MW494.63 g/mol
LogP6.73
Rot. Bonds16

About [5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate

[5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate (PubChem CID 154601578) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is [5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate.

Molecular Properties

Compound Name[5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate
PubChem CID154601578
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name[5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate
SMILESC=CC(=O)OCCCCC(CO)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1
InChIInChI=1S/C30H38O6/c1-4-6-7-10-22-12-15-26(28(17-22)33-3)29-18-24-13-14-25(19-27(24)36-29)35-21-23(20-31)11-8-9-16-34-30(32)5-2/h5,12-15,17-19,23,31H,2,4,6-11,16,20-21H2,1,3H3
InChIKeyYQGBFDZTCUQHCY-UHFFFAOYSA-N
XLogP6.73
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-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-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 160898067
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate
CID 146390852
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
[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
[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-(trifluoromethyl)cyclopentyl] prop-2-enoate
CID 146390582
[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate
CID 154601477
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate
CID 146390995
[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate
CID 170017671
[5-hydroxy-2-(hydroxymethyl)-6-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]hexyl] 4-iodo-2-(2-iodopropan-2-yl)-2,4-dimethylpentanoate
CID 155238634

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate?
The IUPAC name of [5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate (CID 154601578) is [5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate.
What is the SMILES notation for [5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate?
The canonical SMILES for [5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate is C=CC(=O)OCCCCC(CO)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1.
What is the InChIKey of [5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate?
The InChIKey is YQGBFDZTCUQHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O6/c1-4-6-7-10-22-12-15-26(28(17-22)33-3)29-18-24-13-14-25(19-27(24)36-29)35-21-23(20-31)11-8-9-16-34-30(32)5-2/h5,12-15,17-19,23,31H,2,4,6-11,16,20-21H2,1,3H3.
What are the key properties of [5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate?
[5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate has a molecular weight of 494.63 g/mol, XLogP of 6.73, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate is sourced from PubChem (CID 154601578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).