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

C58H50O9S2 — CID 167346166

IUPAC4-[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
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Sc2ccc(C#Cc3ccc(COc4ccc(C#Cc5ccc(SC(=O)c6ccc(OCCCCOC(=O)C=C)cc6)cc5)cc4C)cc3)cc2)cc1
InChIInChI=1S/C58H50O9S2/c1-4-55(59)65-38-8-6-36-63-50-27-23-48(24-28-50)57(61)68-52-31-18-44(19-32-52)11-10-43-13-16-47(17-14-43)41-67-54-35-22-46(40-42(54)3)15-12-45-20-33-53(34-21-45)69-58(62)49-25-29-51(30-26-49)64-37-7-9-39-66-56(60)5-2/h4-5,13-14,16-35,40H,1-2,6-9,36-39,41H2,3H3
InChIKeyKLQWESJOVHBUOJ-UHFFFAOYSA-N
MW955.16 g/mol
LogP12.02
Rot. Bonds21

About 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

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 (PubChem CID 167346166) has the molecular formula C58H50O9S2 and a molecular weight of 955.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167346166
Molecular FormulaC58H50O9S2
Molecular Weight955.16 g/mol
Exact Mass954.29
IUPAC Name4-[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
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Sc2ccc(C#Cc3ccc(COc4ccc(C#Cc5ccc(SC(=O)c6ccc(OCCCCOC(=O)C=C)cc6)cc5)cc4C)cc3)cc2)cc1
InChIInChI=1S/C58H50O9S2/c1-4-55(59)65-38-8-6-36-63-50-27-23-48(24-28-50)57(61)68-52-31-18-44(19-32-52)11-10-43-13-16-47(17-14-43)41-67-54-35-22-46(40-42(54)3)15-12-45-20-33-53(34-21-45)69-58(62)49-25-29-51(30-26-49)64-37-7-9-39-66-56(60)5-2/h4-5,13-14,16-35,40H,1-2,6-9,36-39,41H2,3H3
InChIKeyKLQWESJOVHBUOJ-UHFFFAOYSA-N
XLogP12.02
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.16
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-[4-[2-[3-methyl-4-[[4-[2-[6-(4-prop-2-enoyloxybutylsulfanyl)naphthalen-2-yl]ethynyl]phenyl]methoxy]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate
CID 167346090
4-[4-[4-[4-(4-prop-2-enoyloxyphenyl)buta-1,3-diynyl]benzoyl]sulfanylphenoxy]butyl prop-2-enoate
CID 155241729
2-[4-[2-[4-[[2-methyl-4-[4-[2-[4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]phenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylethyl prop-2-enoate
CID 171608119
4-[4-[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
CID 155241438
4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate
CID 167346167
[4-[2-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]ethynyl]-2-methylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 139409102
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-[[9-methyl-7-(4-prop-2-enoyloxybutoxy)-9H-fluoren-2-yl]sulfanylcarbonyl]phenoxy]butyl prop-2-enoate
CID 155241489
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
2-[4-[2-[3-methyl-4-[[5-[2-[4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]thiophen-2-yl]methoxy]phenyl]ethynyl]phenyl]sulfanylethyl prop-2-enoate
CID 167346134
6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate
CID 155241570
6-[4-[7-(6-prop-2-enoyloxyhexoxy)phenanthrene-2-carbonyl]sulfanylphenoxy]hexyl prop-2-enoate
CID 155241615

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCCCOc1ccc(C(=O)Sc2ccc(C#Cc3ccc(COc4ccc(C#Cc5ccc(SC(=O)c6ccc(OCCCCOC(=O)C=C)cc6)cc5)cc4C)cc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is KLQWESJOVHBUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50O9S2/c1-4-55(59)65-38-8-6-36-63-50-27-23-48(24-28-50)57(61)68-52-31-18-44(19-32-52)11-10-43-13-16-47(17-14-43)41-67-54-35-22-46(40-42(54)3)15-12-45-20-33-53(34-21-45)69-58(62)49-25-29-51(30-26-49)64-37-7-9-39-66-56(60)5-2/h4-5,13-14,16-35,40H,1-2,6-9,36-39,41H2,3H3.
What are the key properties of 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?
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 has a molecular weight of 955.16 g/mol, XLogP of 12.02, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167346166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).