2-(4-methoxyphenyl)-1-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]-6-phenylmethoxynaphthalene

C39H37F5O4S — CID 58830669

IUPAC2-(4-methoxyphenyl)-1-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]-6-phenylmethoxynaphthalene
SMILESCOc1ccc(-c2ccc3cc(OCc4ccccc4)ccc3c2Oc2ccc(OCCCCSCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C39H37F5O4S/c1-45-31-13-10-29(11-14-31)35-20-12-30-26-34(47-27-28-8-3-2-4-9-28)19-21-36(30)37(35)48-33-17-15-32(16-18-33)46-23-5-6-24-49-25-7-22-38(40,41)39(42,43)44/h2-4,8-21,26H,5-7,22-25,27H2,1H3
InChIKeyGUPIVWLKOQQGRH-UHFFFAOYSA-N
MW696.78 g/mol
LogP11.76
Rot. Bonds17

About 2-(4-methoxyphenyl)-1-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]-6-phenylmethoxynaphthalene

2-(4-methoxyphenyl)-1-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]-6-phenylmethoxynaphthalene (PubChem CID 58830669) has the molecular formula C39H37F5O4S and a molecular weight of 696.78 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]-6-phenylmethoxynaphthalene.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]-6-phenylmethoxynaphthalene
PubChem CID58830669
Molecular FormulaC39H37F5O4S
Molecular Weight696.78 g/mol
Exact Mass696.23
IUPAC Name2-(4-methoxyphenyl)-1-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]-6-phenylmethoxynaphthalene
SMILESCOc1ccc(-c2ccc3cc(OCc4ccccc4)ccc3c2Oc2ccc(OCCCCSCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C39H37F5O4S/c1-45-31-13-10-29(11-14-31)35-20-12-30-26-34(47-27-28-8-3-2-4-9-28)19-21-36(30)37(35)48-33-17-15-32(16-18-33)46-23-5-6-24-49-25-7-22-38(40,41)39(42,43)44/h2-4,8-21,26H,5-7,22-25,27H2,1H3
InChIKeyGUPIVWLKOQQGRH-UHFFFAOYSA-N
XLogP11.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.78
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]-6-phenylmethoxynaphthalene?
The IUPAC name of 2-(4-methoxyphenyl)-1-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]-6-phenylmethoxynaphthalene (CID 58830669) is 2-(4-methoxyphenyl)-1-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]-6-phenylmethoxynaphthalene.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]-6-phenylmethoxynaphthalene?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]-6-phenylmethoxynaphthalene is COc1ccc(-c2ccc3cc(OCc4ccccc4)ccc3c2Oc2ccc(OCCCCSCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]-6-phenylmethoxynaphthalene?
The InChIKey is GUPIVWLKOQQGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F5O4S/c1-45-31-13-10-29(11-14-31)35-20-12-30-26-34(47-27-28-8-3-2-4-9-28)19-21-36(30)37(35)48-33-17-15-32(16-18-33)46-23-5-6-24-49-25-7-22-38(40,41)39(42,43)44/h2-4,8-21,26H,5-7,22-25,27H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]-6-phenylmethoxynaphthalene?
2-(4-methoxyphenyl)-1-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]-6-phenylmethoxynaphthalene has a molecular weight of 696.78 g/mol, XLogP of 11.76, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]-6-phenylmethoxynaphthalene is sourced from PubChem (CID 58830669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).