5-decoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-nonoxypyridine

C43H56F4N2O4 — CID 158109215

IUPAC5-decoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-nonoxypyridine
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OC(F)F)cc2)nc1.CCCCCCCCCOc1ccc(-c2ccc(OC(F)F)cc2)nc1
InChIInChI=1S/C22H29F2NO2.C21H27F2NO2/c1-2-3-4-5-6-7-8-9-16-26-20-14-15-21(25-17-20)18-10-12-19(13-11-18)27-22(23)24;1-2-3-4-5-6-7-8-15-25-19-13-14-20(24-16-19)17-9-11-18(12-10-17)26-21(22)23/h10-15,17,22H,2-9,16H2,1H3;9-14,16,21H,2-8,15H2,1H3
InChIKeyFQFGXVQZKHMJTA-UHFFFAOYSA-N
MW740.92 g/mol
LogP13.35
Rot. Bonds25

About 5-decoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-nonoxypyridine

5-decoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-nonoxypyridine (PubChem CID 158109215) has the molecular formula C43H56F4N2O4 and a molecular weight of 740.92 g/mol. Its IUPAC name is 5-decoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-nonoxypyridine.

Molecular Properties

Compound Name5-decoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-nonoxypyridine
PubChem CID158109215
Molecular FormulaC43H56F4N2O4
Molecular Weight740.92 g/mol
Exact Mass740.42
IUPAC Name5-decoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-nonoxypyridine
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OC(F)F)cc2)nc1.CCCCCCCCCOc1ccc(-c2ccc(OC(F)F)cc2)nc1
InChIInChI=1S/C22H29F2NO2.C21H27F2NO2/c1-2-3-4-5-6-7-8-9-16-26-20-14-15-21(25-17-20)18-10-12-19(13-11-18)27-22(23)24;1-2-3-4-5-6-7-8-15-25-19-13-14-20(24-16-19)17-9-11-18(12-10-17)26-21(22)23/h10-15,17,22H,2-9,16H2,1H3;9-14,16,21H,2-8,15H2,1H3
InChIKeyFQFGXVQZKHMJTA-UHFFFAOYSA-N
XLogP13.35
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.92
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-decoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-nonoxypyridine?
The IUPAC name of 5-decoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-nonoxypyridine (CID 158109215) is 5-decoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-nonoxypyridine.
What is the SMILES notation for 5-decoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-nonoxypyridine?
The canonical SMILES for 5-decoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-nonoxypyridine is CCCCCCCCCCOc1ccc(-c2ccc(OC(F)F)cc2)nc1.CCCCCCCCCOc1ccc(-c2ccc(OC(F)F)cc2)nc1.
What is the InChIKey of 5-decoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-nonoxypyridine?
The InChIKey is FQFGXVQZKHMJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2NO2.C21H27F2NO2/c1-2-3-4-5-6-7-8-9-16-26-20-14-15-21(25-17-20)18-10-12-19(13-11-18)27-22(23)24;1-2-3-4-5-6-7-8-15-25-19-13-14-20(24-16-19)17-9-11-18(12-10-17)26-21(22)23/h10-15,17,22H,2-9,16H2,1H3;9-14,16,21H,2-8,15H2,1H3.
What are the key properties of 5-decoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-nonoxypyridine?
5-decoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-nonoxypyridine has a molecular weight of 740.92 g/mol, XLogP of 13.35, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decoxy-2-[4-(difluoromethoxy)phenyl]pyridine;2-[4-(difluoromethoxy)phenyl]-5-nonoxypyridine is sourced from PubChem (CID 158109215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).