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

C49H44F2O5S2 — CID 167346124

IUPAC5-[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
SMILESC=CC(=O)OCCCCCSc1ccc(C#Cc2ccc(OCc3ccc4cc(C#Cc5ccc(SCCCCCOC(=O)C=C)c(F)c5)ccc4c3)cc2)cc1F
InChIInChI=1S/C49H44F2O5S2/c1-3-48(52)54-27-7-5-9-29-57-46-25-19-38(33-44(46)50)12-11-36-17-23-43(24-18-36)56-35-40-16-22-41-31-37(15-21-42(41)32-40)13-14-39-20-26-47(45(51)34-39)58-30-10-6-8-28-55-49(53)4-2/h3-4,15-26,31-34H,1-2,5-10,27-30,35H2
InChIKeyNMJKTXMMWRELCM-UHFFFAOYSA-N
MW815.02 g/mol
LogP11.48
Rot. Bonds19

About 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

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 (PubChem CID 167346124) has the molecular formula C49H44F2O5S2 and a molecular weight of 815.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID167346124
Molecular FormulaC49H44F2O5S2
Molecular Weight815.02 g/mol
Exact Mass814.26
IUPAC Name5-[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
SMILESC=CC(=O)OCCCCCSc1ccc(C#Cc2ccc(OCc3ccc4cc(C#Cc5ccc(SCCCCCOC(=O)C=C)c(F)c5)ccc4c3)cc2)cc1F
InChIInChI=1S/C49H44F2O5S2/c1-3-48(52)54-27-7-5-9-29-57-46-25-19-38(33-44(46)50)12-11-36-17-23-43(24-18-36)56-35-40-16-22-41-31-37(15-21-42(41)32-40)13-14-39-20-26-47(45(51)34-39)58-30-10-6-8-28-55-49(53)4-2/h3-4,15-26,31-34H,1-2,5-10,27-30,35H2
InChIKeyNMJKTXMMWRELCM-UHFFFAOYSA-N
XLogP11.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.02
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
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
6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate
CID 163946248
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
6-[4-[2-[3-fluoro-4-[[4-[6-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]hexoxy]phenyl]methylperoxy]phenyl]ethynyl]phenoxy]hexyl 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20724362
4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate
CID 176592328
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
[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
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCCCCSc1ccc(C#Cc2ccc(OCc3ccc4cc(C#Cc5ccc(SCCCCCOC(=O)C=C)c(F)c5)ccc4c3)cc2)cc1F.
What is the InChIKey of 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?
The InChIKey is NMJKTXMMWRELCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44F2O5S2/c1-3-48(52)54-27-7-5-9-29-57-46-25-19-38(33-44(46)50)12-11-36-17-23-43(24-18-36)56-35-40-16-22-41-31-37(15-21-42(41)32-40)13-14-39-20-26-47(45(51)34-39)58-30-10-6-8-28-55-49(53)4-2/h3-4,15-26,31-34H,1-2,5-10,27-30,35H2.
What are the key properties of 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?
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 has a molecular weight of 815.02 g/mol, XLogP of 11.48, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167346124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).