[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate

C32H42O6 — CID 154601477

IUPAC[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(O)C(O)CCCc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1
InChIInChI=1S/C32H42O6/c1-5-6-7-10-23-15-17-26(30(20-23)36-4)31-21-25-16-14-24(19-29(25)38-31)11-8-12-27(33)28(34)13-9-18-37-32(35)22(2)3/h14-17,19-21,27-28,33-34H,2,5-13,18H2,1,3-4H3
InChIKeyLXOZLRJRPSHSMQ-UHFFFAOYSA-N
MW522.68 g/mol
LogP6.79
Rot. Bonds16

About [4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate

[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate (PubChem CID 154601477) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is [4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate
PubChem CID154601477
Molecular FormulaC32H42O6
Molecular Weight522.68 g/mol
Exact Mass522.30
IUPAC Name[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(O)C(O)CCCc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1
InChIInChI=1S/C32H42O6/c1-5-6-7-10-23-15-17-26(30(20-23)36-4)31-21-25-16-14-24(19-29(25)38-31)11-8-12-27(33)28(34)13-9-18-37-32(35)22(2)3/h14-17,19-21,27-28,33-34H,2,5-13,18H2,1,3-4H3
InChIKeyLXOZLRJRPSHSMQ-UHFFFAOYSA-N
XLogP6.79
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 56.79
H-Bond Donors ≤ 52
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

[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 160898067
[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
[4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
CID 155238553
[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
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146390592
[5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate
CID 154601578
[2,4-dimethyl-4-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
CID 166777161
[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
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate
CID 153306106
1-[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]heptoxy]-2-methylprop-2-en-1-ol
CID 153139364
7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 146412159

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate?
The IUPAC name of [4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate (CID 154601477) is [4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate?
The canonical SMILES for [4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(O)C(O)CCCc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1.
What is the InChIKey of [4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate?
The InChIKey is LXOZLRJRPSHSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O6/c1-5-6-7-10-23-15-17-26(30(20-23)36-4)31-21-25-16-14-24(19-29(25)38-31)11-8-12-27(33)28(34)13-9-18-37-32(35)22(2)3/h14-17,19-21,27-28,33-34H,2,5-13,18H2,1,3-4H3.
What are the key properties of [4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate?
[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate has a molecular weight of 522.68 g/mol, XLogP of 6.79, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate is sourced from PubChem (CID 154601477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).