6-(4-methoxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol

C32H31F5O4S — CID 11157748

IUPAC6-(4-methoxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol
SMILESCOc1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCCCSCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H31F5O4S/c1-39-25-9-5-22(6-10-25)28-15-7-23-21-24(38)8-16-29(23)30(28)41-27-13-11-26(12-14-27)40-18-2-3-19-42-20-4-17-31(33,34)32(35,36)37/h5-16,21,38H,2-4,17-20H2,1H3
InChIKeyASWWTGKAVCHYEQ-UHFFFAOYSA-N
MW606.65 g/mol
LogP9.88
Rot. Bonds14

About 6-(4-methoxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol

6-(4-methoxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol (PubChem CID 11157748) has the molecular formula C32H31F5O4S and a molecular weight of 606.65 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol
PubChem CID11157748
Molecular FormulaC32H31F5O4S
Molecular Weight606.65 g/mol
Exact Mass606.19
IUPAC Name6-(4-methoxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol
SMILESCOc1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCCCSCCCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H31F5O4S/c1-39-25-9-5-22(6-10-25)28-15-7-23-21-24(38)8-16-29(23)30(28)41-27-13-11-26(12-14-27)40-18-2-3-19-42-20-4-17-31(33,34)32(35,36)37/h5-16,21,38H,2-4,17-20H2,1H3
InChIKeyASWWTGKAVCHYEQ-UHFFFAOYSA-N
XLogP9.88
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 59.88
H-Bond Donors ≤ 51
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 6-(4-methoxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol?
The IUPAC name of 6-(4-methoxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol (CID 11157748) is 6-(4-methoxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol.
What is the SMILES notation for 6-(4-methoxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol?
The canonical SMILES for 6-(4-methoxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol is COc1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCCCSCCCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol?
The InChIKey is ASWWTGKAVCHYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F5O4S/c1-39-25-9-5-22(6-10-25)28-15-7-23-21-24(38)8-16-29(23)30(28)41-27-13-11-26(12-14-27)40-18-2-3-19-42-20-4-17-31(33,34)32(35,36)37/h5-16,21,38H,2-4,17-20H2,1H3.
What are the key properties of 6-(4-methoxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol?
6-(4-methoxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol has a molecular weight of 606.65 g/mol, XLogP of 9.88, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-5-[4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenoxy]naphthalen-2-ol is sourced from PubChem (CID 11157748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).