2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate

C43H39NO6S — CID 22089692

IUPAC2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C(=Cc2ccc(N(c3ccccc3)c3ccc(SC)cc3)cc2)c2ccc(OCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C43H39NO6S/c1-4-42(45)49-29-27-47-38-21-13-33(14-22-38)41(34-15-23-39(24-16-34)48-28-30-50-43(46)5-2)31-32-11-17-36(18-12-32)44(35-9-7-6-8-10-35)37-19-25-40(51-3)26-20-37/h4-26,31H,1-2,27-30H2,3H3
InChIKeyRYJSXAQBJFAPEN-UHFFFAOYSA-N
MW697.85 g/mol
LogP9.68
Rot. Bonds17

About 2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate

2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate (PubChem CID 22089692) has the molecular formula C43H39NO6S and a molecular weight of 697.85 g/mol. Its IUPAC name is 2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate
PubChem CID22089692
Molecular FormulaC43H39NO6S
Molecular Weight697.85 g/mol
Exact Mass697.25
IUPAC Name2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C(=Cc2ccc(N(c3ccccc3)c3ccc(SC)cc3)cc2)c2ccc(OCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C43H39NO6S/c1-4-42(45)49-29-27-47-38-21-13-33(14-22-38)41(34-15-23-39(24-16-34)48-28-30-50-43(46)5-2)31-32-11-17-36(18-12-32)44(35-9-7-6-8-10-35)37-19-25-40(51-3)26-20-37/h4-26,31H,1-2,27-30H2,3H3
InChIKeyRYJSXAQBJFAPEN-UHFFFAOYSA-N
XLogP9.68
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.85
LogP ≤ 59.68
H-Bond Donors ≤ 50
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': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate (CID 22089692) is 2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(C(=Cc2ccc(N(c3ccccc3)c3ccc(SC)cc3)cc2)c2ccc(OCCOC(=O)C=C)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate?
The InChIKey is RYJSXAQBJFAPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39NO6S/c1-4-42(45)49-29-27-47-38-21-13-33(14-22-38)41(34-15-23-39(24-16-34)48-28-30-50-43(46)5-2)31-32-11-17-36(18-12-32)44(35-9-7-6-8-10-35)37-19-25-40(51-3)26-20-37/h4-26,31H,1-2,27-30H2,3H3.
What are the key properties of 2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate?
2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate has a molecular weight of 697.85 g/mol, XLogP of 9.68, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(N-(4-methylsulfanylphenyl)anilino)phenyl]-1-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethenyl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 22089692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).