ethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate

C42H33NO7S — CID 155241629

IUPACethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate
SMILESC=COC(=O)COc1ccc(C(=O)Sc2ccc(C#Cc3ccc(C#Cc4ccc(OCCCN5C(=O)C=CC5=O)cc4)cc3)cc2)cc1CC
InChIInChI=1S/C42H33NO7S/c1-3-34-28-35(18-23-38(34)50-29-41(46)48-4-2)42(47)51-37-21-16-33(17-22-37)13-11-31-8-6-30(7-9-31)10-12-32-14-19-36(20-15-32)49-27-5-26-43-39(44)24-25-40(43)45/h4,6-9,14-25,28H,2-3,5,26-27,29H2,1H3
InChIKeyRHSZKHUWLWRWNY-UHFFFAOYSA-N
MW695.79 g/mol
LogP6.74
Rot. Bonds12

About ethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate

ethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate (PubChem CID 155241629) has the molecular formula C42H33NO7S and a molecular weight of 695.79 g/mol. Its IUPAC name is ethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate.

Molecular Properties

Compound Nameethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate
PubChem CID155241629
Molecular FormulaC42H33NO7S
Molecular Weight695.79 g/mol
Exact Mass695.20
IUPAC Nameethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate
SMILESC=COC(=O)COc1ccc(C(=O)Sc2ccc(C#Cc3ccc(C#Cc4ccc(OCCCN5C(=O)C=CC5=O)cc4)cc3)cc2)cc1CC
InChIInChI=1S/C42H33NO7S/c1-3-34-28-35(18-23-38(34)50-29-41(46)48-4-2)42(47)51-37-21-16-33(17-22-37)13-11-31-8-6-30(7-9-31)10-12-32-14-19-36(20-15-32)49-27-5-26-43-39(44)24-25-40(43)45/h4,6-9,14-25,28H,2-3,5,26-27,29H2,1H3
InChIKeyRHSZKHUWLWRWNY-UHFFFAOYSA-N
XLogP6.74
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.79
LogP ≤ 56.74
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethenyl 6-[7-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]sulfanylcarbonylphenanthren-2-yl]oxyhexanoate
CID 155241611
3-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]propyl 2-fluoroprop-2-enoate
CID 155241974
4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)butoxy]benzoyl]sulfanylphenyl]-2-methylphenoxy]butyl 2-fluoroprop-2-enoate
CID 155242039
4-[4-[4-[2-[4-[[2-methyl-4-[2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanylphenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
CID 167346166
S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502
ethenyl 6-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]benzoyl]sulfanylphenoxy]hexanoate
CID 155241765
1-[2-(4-acetylphenoxy)ethyl]pyrrole-2,5-dione
CID 139985290
2-[4-[4-[2-[4-[2-[4-(3-prop-2-enoylsulfanylpropoxy)phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylphenoxy]ethyl prop-2-enoate
CID 155241973
4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate
CID 155241729
S-(4-methylphenyl) 4-hexoxybenzenecarbothioate
CID 71385543
ethenyl 2-(4-benzoylphenoxy)acetate
CID 154092320
ethenyl 6-[4-[7-[6-[2-(methoxymethyl)prop-2-enoyloxy]hexoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]hexanoate
CID 155241850

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate?
The IUPAC name of ethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate (CID 155241629) is ethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate.
What is the SMILES notation for ethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate?
The canonical SMILES for ethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate is C=COC(=O)COc1ccc(C(=O)Sc2ccc(C#Cc3ccc(C#Cc4ccc(OCCCN5C(=O)C=CC5=O)cc4)cc3)cc2)cc1CC.
What is the InChIKey of ethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate?
The InChIKey is RHSZKHUWLWRWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33NO7S/c1-3-34-28-35(18-23-38(34)50-29-41(46)48-4-2)42(47)51-37-21-16-33(17-22-37)13-11-31-8-6-30(7-9-31)10-12-32-14-19-36(20-15-32)49-27-5-26-43-39(44)24-25-40(43)45/h4,6-9,14-25,28H,2-3,5,26-27,29H2,1H3.
What are the key properties of ethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate?
ethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate has a molecular weight of 695.79 g/mol, XLogP of 6.74, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-[4-[4-[2-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)propoxy]phenyl]ethynyl]phenyl]ethynyl]phenyl]sulfanylcarbonyl-2-ethylphenoxy]acetate is sourced from PubChem (CID 155241629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).