ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate

C36H40O7S — CID 155241765

IUPACethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate
SMILESC=COC(=O)CCCCCOc1ccc(SC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C36H40O7S/c1-3-34(37)43-27-10-6-5-9-25-41-31-19-17-29(18-20-31)28-13-15-30(16-14-28)36(39)44-33-23-21-32(22-24-33)42-26-11-7-8-12-35(38)40-4-2/h3-4,13-24H,1-2,5-12,25-27H2
InChIKeyOLLSPJVWODLVMT-UHFFFAOYSA-N
MW616.78 g/mol
LogP8.58
Rot. Bonds20

About ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate

ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate (PubChem CID 155241765) has the molecular formula C36H40O7S and a molecular weight of 616.78 g/mol. Its IUPAC name is ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate.

Molecular Properties

Compound Nameethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate
PubChem CID155241765
Molecular FormulaC36H40O7S
Molecular Weight616.78 g/mol
Exact Mass616.25
IUPAC Nameethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate
SMILESC=COC(=O)CCCCCOc1ccc(SC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C36H40O7S/c1-3-34(37)43-27-10-6-5-9-25-41-31-19-17-29(18-20-31)28-13-15-30(16-14-28)36(39)44-33-23-21-32(22-24-33)42-26-11-7-8-12-35(38)40-4-2/h3-4,13-24H,1-2,5-12,25-27H2
InChIKeyOLLSPJVWODLVMT-UHFFFAOYSA-N
XLogP8.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.78
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
CID 155241438
6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate
CID 155241570
4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate
CID 155241729
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
CID 139409109
6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate
CID 155241615
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
[4-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalen-2-yl]benzoyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 155241826
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate
CID 155241850
1-O-[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-O-[3-[4-[(E)-2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethenyl]benzoyl]oxyphenyl] benzene-1,4-dicarboxylate
CID 59147886
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
4-[4-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate
CID 155241489

Frequently Asked Questions

What is the IUPAC name of ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate?
The IUPAC name of ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate (CID 155241765) is ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate.
What is the SMILES notation for ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate?
The canonical SMILES for ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate is C=COC(=O)CCCCCOc1ccc(SC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate?
The InChIKey is OLLSPJVWODLVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O7S/c1-3-34(37)43-27-10-6-5-9-25-41-31-19-17-29(18-20-31)28-13-15-30(16-14-28)36(39)44-33-23-21-32(22-24-33)42-26-11-7-8-12-35(38)40-4-2/h3-4,13-24H,1-2,5-12,25-27H2.
What are the key properties of ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate?
ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate has a molecular weight of 616.78 g/mol, XLogP of 8.58, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate is sourced from PubChem (CID 155241765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).