2-fluoro-6-(4-octoxyphenyl)-3-[(3-pentyloxiran-2-yl)methoxy]pyridine

C27H38FNO3 — CID 19046943

IUPAC2-fluoro-6-(4-octoxyphenyl)-3-[(3-pentyloxiran-2-yl)methoxy]pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(OCC3OC3CCCCC)c(F)n2)cc1
InChIInChI=1S/C27H38FNO3/c1-3-5-7-8-9-11-19-30-22-15-13-21(14-16-22)23-17-18-25(27(28)29-23)31-20-26-24(32-26)12-10-6-4-2/h13-18,24,26H,3-12,19-20H2,1-2H3
InChIKeyKLQOEMNISIQJTQ-UHFFFAOYSA-N
MW443.60 g/mol
LogP7.35
Rot. Bonds16

About 2-fluoro-6-(4-octoxyphenyl)-3-[(3-pentyloxiran-2-yl)methoxy]pyridine

2-fluoro-6-(4-octoxyphenyl)-3-[(3-pentyloxiran-2-yl)methoxy]pyridine (PubChem CID 19046943) has the molecular formula C27H38FNO3 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-fluoro-6-(4-octoxyphenyl)-3-[(3-pentyloxiran-2-yl)methoxy]pyridine.

Molecular Properties

Compound Name2-fluoro-6-(4-octoxyphenyl)-3-[(3-pentyloxiran-2-yl)methoxy]pyridine
PubChem CID19046943
Molecular FormulaC27H38FNO3
Molecular Weight443.60 g/mol
Exact Mass443.28
IUPAC Name2-fluoro-6-(4-octoxyphenyl)-3-[(3-pentyloxiran-2-yl)methoxy]pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(OCC3OC3CCCCC)c(F)n2)cc1
InChIInChI=1S/C27H38FNO3/c1-3-5-7-8-9-11-19-30-22-15-13-21(14-16-22)23-17-18-25(27(28)29-23)31-20-26-24(32-26)12-10-6-4-2/h13-18,24,26H,3-12,19-20H2,1-2H3
InChIKeyKLQOEMNISIQJTQ-UHFFFAOYSA-N
XLogP7.35
TPSA43.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.60
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4-octoxyphenyl)-3-[(3-pentyloxiran-2-yl)methoxy]pyridine?
The IUPAC name of 2-fluoro-6-(4-octoxyphenyl)-3-[(3-pentyloxiran-2-yl)methoxy]pyridine (CID 19046943) is 2-fluoro-6-(4-octoxyphenyl)-3-[(3-pentyloxiran-2-yl)methoxy]pyridine.
What is the SMILES notation for 2-fluoro-6-(4-octoxyphenyl)-3-[(3-pentyloxiran-2-yl)methoxy]pyridine?
The canonical SMILES for 2-fluoro-6-(4-octoxyphenyl)-3-[(3-pentyloxiran-2-yl)methoxy]pyridine is CCCCCCCCOc1ccc(-c2ccc(OCC3OC3CCCCC)c(F)n2)cc1.
What is the InChIKey of 2-fluoro-6-(4-octoxyphenyl)-3-[(3-pentyloxiran-2-yl)methoxy]pyridine?
The InChIKey is KLQOEMNISIQJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FNO3/c1-3-5-7-8-9-11-19-30-22-15-13-21(14-16-22)23-17-18-25(27(28)29-23)31-20-26-24(32-26)12-10-6-4-2/h13-18,24,26H,3-12,19-20H2,1-2H3.
What are the key properties of 2-fluoro-6-(4-octoxyphenyl)-3-[(3-pentyloxiran-2-yl)methoxy]pyridine?
2-fluoro-6-(4-octoxyphenyl)-3-[(3-pentyloxiran-2-yl)methoxy]pyridine has a molecular weight of 443.60 g/mol, XLogP of 7.35, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4-octoxyphenyl)-3-[(3-pentyloxiran-2-yl)methoxy]pyridine is sourced from PubChem (CID 19046943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).