2-hexoxy-5-[1,6,7-trifluoro-5-(2-fluorodecoxy)naphthalen-2-yl]pyridine

C31H39F4NO2 — CID 18381114

IUPAC2-hexoxy-5-[1,6,7-trifluoro-5-(2-fluorodecoxy)naphthalen-2-yl]pyridine
SMILESCCCCCCCCC(F)COc1c(F)c(F)cc2c(F)c(-c3ccc(OCCCCCC)nc3)ccc12
InChIInChI=1S/C31H39F4NO2/c1-3-5-7-9-10-11-13-23(32)21-38-31-25-16-15-24(29(34)26(25)19-27(33)30(31)35)22-14-17-28(36-20-22)37-18-12-8-6-4-2/h14-17,19-20,23H,3-13,18,21H2,1-2H3
InChIKeyUNBQLXPSCZUWTG-UHFFFAOYSA-N
MW533.65 g/mol
LogP9.75
Rot. Bonds17

About 2-hexoxy-5-[1,6,7-trifluoro-5-(2-fluorodecoxy)naphthalen-2-yl]pyridine

2-hexoxy-5-[1,6,7-trifluoro-5-(2-fluorodecoxy)naphthalen-2-yl]pyridine (PubChem CID 18381114) has the molecular formula C31H39F4NO2 and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-hexoxy-5-[1,6,7-trifluoro-5-(2-fluorodecoxy)naphthalen-2-yl]pyridine.

Molecular Properties

Compound Name2-hexoxy-5-[1,6,7-trifluoro-5-(2-fluorodecoxy)naphthalen-2-yl]pyridine
PubChem CID18381114
Molecular FormulaC31H39F4NO2
Molecular Weight533.65 g/mol
Exact Mass533.29
IUPAC Name2-hexoxy-5-[1,6,7-trifluoro-5-(2-fluorodecoxy)naphthalen-2-yl]pyridine
SMILESCCCCCCCCC(F)COc1c(F)c(F)cc2c(F)c(-c3ccc(OCCCCCC)nc3)ccc12
InChIInChI=1S/C31H39F4NO2/c1-3-5-7-9-10-11-13-23(32)21-38-31-25-16-15-24(29(34)26(25)19-27(33)30(31)35)22-14-17-28(36-20-22)37-18-12-8-6-4-2/h14-17,19-20,23H,3-13,18,21H2,1-2H3
InChIKeyUNBQLXPSCZUWTG-UHFFFAOYSA-N
XLogP9.75
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-5-[1,6,7-trifluoro-5-(2-fluorodecoxy)naphthalen-2-yl]pyridine?
The IUPAC name of 2-hexoxy-5-[1,6,7-trifluoro-5-(2-fluorodecoxy)naphthalen-2-yl]pyridine (CID 18381114) is 2-hexoxy-5-[1,6,7-trifluoro-5-(2-fluorodecoxy)naphthalen-2-yl]pyridine.
What is the SMILES notation for 2-hexoxy-5-[1,6,7-trifluoro-5-(2-fluorodecoxy)naphthalen-2-yl]pyridine?
The canonical SMILES for 2-hexoxy-5-[1,6,7-trifluoro-5-(2-fluorodecoxy)naphthalen-2-yl]pyridine is CCCCCCCCC(F)COc1c(F)c(F)cc2c(F)c(-c3ccc(OCCCCCC)nc3)ccc12.
What is the InChIKey of 2-hexoxy-5-[1,6,7-trifluoro-5-(2-fluorodecoxy)naphthalen-2-yl]pyridine?
The InChIKey is UNBQLXPSCZUWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F4NO2/c1-3-5-7-9-10-11-13-23(32)21-38-31-25-16-15-24(29(34)26(25)19-27(33)30(31)35)22-14-17-28(36-20-22)37-18-12-8-6-4-2/h14-17,19-20,23H,3-13,18,21H2,1-2H3.
What are the key properties of 2-hexoxy-5-[1,6,7-trifluoro-5-(2-fluorodecoxy)naphthalen-2-yl]pyridine?
2-hexoxy-5-[1,6,7-trifluoro-5-(2-fluorodecoxy)naphthalen-2-yl]pyridine has a molecular weight of 533.65 g/mol, XLogP of 9.75, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-5-[1,6,7-trifluoro-5-(2-fluorodecoxy)naphthalen-2-yl]pyridine is sourced from PubChem (CID 18381114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).