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

C48H44O5S2 — CID 167346090

IUPAC4-[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
SMILESC=CC(=O)OCCCCSc1ccc(C#Cc2ccc(OCc3ccc(C#Cc4ccc5cc(SCCCCOC(=O)C=C)ccc5c4)cc3)c(C)c2)cc1
InChIInChI=1S/C48H44O5S2/c1-4-47(49)51-28-6-8-30-54-44-24-19-38(20-25-44)10-14-39-21-27-46(36(3)32-39)53-35-41-16-12-37(13-17-41)11-15-40-18-22-43-34-45(26-23-42(43)33-40)55-31-9-7-29-52-48(50)5-2/h4-5,12-13,16-27,32-34H,1-2,6-9,28-31,35H2,3H3
InChIKeyFOLZNWRZTSCXPK-UHFFFAOYSA-N
MW765.01 g/mol
LogP10.73
Rot. Bonds17

About 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

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 (PubChem CID 167346090) has the molecular formula C48H44O5S2 and a molecular weight of 765.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167346090
Molecular FormulaC48H44O5S2
Molecular Weight765.01 g/mol
Exact Mass764.26
IUPAC Name4-[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
SMILESC=CC(=O)OCCCCSc1ccc(C#Cc2ccc(OCc3ccc(C#Cc4ccc5cc(SCCCCOC(=O)C=C)ccc5c4)cc3)c(C)c2)cc1
InChIInChI=1S/C48H44O5S2/c1-4-47(49)51-28-6-8-30-54-44-24-19-38(20-25-44)10-14-39-21-27-46(36(3)32-39)53-35-41-16-12-37(13-17-41)11-15-40-18-22-43-34-45(26-23-42(43)33-40)55-31-9-7-29-52-48(50)5-2/h4-5,12-13,16-27,32-34H,1-2,6-9,28-31,35H2,3H3
InChIKeyFOLZNWRZTSCXPK-UHFFFAOYSA-N
XLogP10.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.01
LogP ≤ 510.73
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'}

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Related Compounds

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-[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-[[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
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-[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-[2-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]ethynyl]-2-methylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 139409102
3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 171459675
5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate
CID 134172173
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCCCSc1ccc(C#Cc2ccc(OCc3ccc(C#Cc4ccc5cc(SCCCCOC(=O)C=C)ccc5c4)cc3)c(C)c2)cc1.
What is the InChIKey of 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?
The InChIKey is FOLZNWRZTSCXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44O5S2/c1-4-47(49)51-28-6-8-30-54-44-24-19-38(20-25-44)10-14-39-21-27-46(36(3)32-39)53-35-41-16-12-37(13-17-41)11-15-40-18-22-43-34-45(26-23-42(43)33-40)55-31-9-7-29-52-48(50)5-2/h4-5,12-13,16-27,32-34H,1-2,6-9,28-31,35H2,3H3.
What are the key properties of 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?
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 has a molecular weight of 765.01 g/mol, XLogP of 10.73, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167346090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).