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

C44H33NO5S2 — CID 171608166

IUPAC2-[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
SMILES[C-]#[N+]c1cc(C#Cc2ccc(SCCOC(=O)C=C)cc2)ccc1OCc1ccc2cc(C#Cc3ccc(SCCOC(=O)C=C)cc3)ccc2c1
InChIInChI=1S/C44H33NO5S2/c1-4-43(46)48-24-26-51-39-19-12-32(13-20-39)6-8-34-10-17-38-29-36(11-18-37(38)28-34)31-50-42-23-16-35(30-41(42)45-3)9-7-33-14-21-40(22-15-33)52-27-25-49-44(47)5-2/h4-5,10-23,28-30H,1-2,24-27,31H2
InChIKeyPMKQOFWUBKNHPD-UHFFFAOYSA-N
MW719.88 g/mol
LogP9.41
Rot. Bonds13

About 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

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 (PubChem CID 171608166) has the molecular formula C44H33NO5S2 and a molecular weight of 719.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID171608166
Molecular FormulaC44H33NO5S2
Molecular Weight719.88 g/mol
Exact Mass719.18
IUPAC Name2-[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
SMILES[C-]#[N+]c1cc(C#Cc2ccc(SCCOC(=O)C=C)cc2)ccc1OCc1ccc2cc(C#Cc3ccc(SCCOC(=O)C=C)cc3)ccc2c1
InChIInChI=1S/C44H33NO5S2/c1-4-43(46)48-24-26-51-39-19-12-32(13-20-39)6-8-34-10-17-38-29-36(11-18-37(38)28-34)31-50-42-23-16-35(30-41(42)45-3)9-7-33-14-21-40(22-15-33)52-27-25-49-44(47)5-2/h4-5,10-23,28-30H,1-2,24-27,31H2
InChIKeyPMKQOFWUBKNHPD-UHFFFAOYSA-N
XLogP9.41
TPSA66.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.88
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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-[2-[4-[[4-[2-[4-(4-prop-2-enoyloxybutylsulfanyl)phenyl]ethynyl]-2-sulfanylphenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate
CID 167346167
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-[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
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-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate
CID 167346094
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
4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate
CID 176592328
2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate
CID 90919294
methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate
CID 167443041
CID 159481428
CID 159481428

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(C#Cc2ccc(SCCOC(=O)C=C)cc2)ccc1OCc1ccc2cc(C#Cc3ccc(SCCOC(=O)C=C)cc3)ccc2c1.
What is the InChIKey of 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?
The InChIKey is PMKQOFWUBKNHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33NO5S2/c1-4-43(46)48-24-26-51-39-19-12-32(13-20-39)6-8-34-10-17-38-29-36(11-18-37(38)28-34)31-50-42-23-16-35(30-41(42)45-3)9-7-33-14-21-40(22-15-33)52-27-25-49-44(47)5-2/h4-5,10-23,28-30H,1-2,24-27,31H2.
What are the key properties of 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?
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 has a molecular weight of 719.88 g/mol, XLogP of 9.41, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171608166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).