4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate

C43H40O5S3 — CID 167346167

IUPAC4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate
SMILESC=CC(=O)OCCCCSc1ccc(C#Cc2ccc(COc3ccc(C#Cc4ccc(SCCCCOC(=O)C=C)cc4)cc3S)cc2)cc1
InChIInChI=1S/C43H40O5S3/c1-3-42(44)46-27-5-7-29-50-38-22-17-34(18-23-38)10-9-33-12-15-37(16-13-33)32-48-40-26-21-36(31-41(40)49)14-11-35-19-24-39(25-20-35)51-30-8-6-28-47-43(45)4-2/h3-4,12-13,15-26,31,49H,1-2,5-8,27-30,32H2
InChIKeyDVIKGAFCJPIZQC-UHFFFAOYSA-N
MW732.99 g/mol
LogP9.56
Rot. Bonds17

About 4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate

4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate (PubChem CID 167346167) has the molecular formula C43H40O5S3 and a molecular weight of 732.99 g/mol. Its IUPAC name is 4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate.

Molecular Properties

Compound Name4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate
PubChem CID167346167
Molecular FormulaC43H40O5S3
Molecular Weight732.99 g/mol
Exact Mass732.20
IUPAC Name4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate
SMILESC=CC(=O)OCCCCSc1ccc(C#Cc2ccc(COc3ccc(C#Cc4ccc(SCCCCOC(=O)C=C)cc4)cc3S)cc2)cc1
InChIInChI=1S/C43H40O5S3/c1-3-42(44)46-27-5-7-29-50-38-22-17-34(18-23-38)10-9-33-12-15-37(16-13-33)32-48-40-26-21-36(31-41(40)49)14-11-35-19-24-39(25-20-35)51-30-8-6-28-47-43(45)4-2/h3-4,12-13,15-26,31,49H,1-2,5-8,27-30,32H2
InChIKeyDVIKGAFCJPIZQC-UHFFFAOYSA-N
XLogP9.56
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.99
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
5-[2-fluoro-4-[2-[4-[[6-[2-[3-fluoro-4-(5-prop-2-enoyloxypentylsulfanyl)phenyl]ethynyl]naphthalen-2-yl]methoxy]phenyl]ethynyl]phenyl]sulfanylpentyl prop-2-enoate
CID 167346124
2-[4-[2-[6-[[2-isocyano-4-[2-[4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenoxy]methyl]naphthalen-2-yl]ethynyl]phenyl]sulfanylethyl prop-2-enoate
CID 171608166
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
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
11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate
CID 169195857
1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate
CID 155460555
5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate
CID 118222523
4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate
CID 176592328
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
[4-(7-ethenoxy-7-oxoheptoxy)phenyl] 4-[2-[4-fluoro-3-[[4-[4-(8-prop-2-enoyloxyoctoxy)benzoyl]oxyphenyl]methoxy]phenyl]ethynyl]benzoate
CID 59147879

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate?
The IUPAC name of 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) is 4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate.
What is the SMILES notation for 4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate?
The canonical SMILES for 4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate is C=CC(=O)OCCCCSc1ccc(C#Cc2ccc(COc3ccc(C#Cc4ccc(SCCCCOC(=O)C=C)cc4)cc3S)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate?
The InChIKey is DVIKGAFCJPIZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40O5S3/c1-3-42(44)46-27-5-7-29-50-38-22-17-34(18-23-38)10-9-33-12-15-37(16-13-33)32-48-40-26-21-36(31-41(40)49)14-11-35-19-24-39(25-20-35)51-30-8-6-28-47-43(45)4-2/h3-4,12-13,15-26,31,49H,1-2,5-8,27-30,32H2.
What are the key properties of 4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate?
4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate has a molecular weight of 732.99 g/mol, XLogP of 9.56, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate is sourced from PubChem (CID 167346167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).