6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine

C22H36FNO4 — CID 118005094

IUPAC6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine
SMILESCCCCOC[C@H]1O[C@@H](c2ccc(OCCCC)nc2F)C[C@H]1OCCCC
InChIInChI=1S/C22H36FNO4/c1-4-7-12-25-16-20-19(26-13-8-5-2)15-18(28-20)17-10-11-21(24-22(17)23)27-14-9-6-3/h10-11,18-20H,4-9,12-16H2,1-3H3/t18-,19-,20-/m1/s1
InChIKeyISIJBAIKBGPSPI-VAMGGRTRSA-N
MW397.53 g/mol
LogP5.23
Rot. Bonds14

About 6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine

6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine (PubChem CID 118005094) has the molecular formula C22H36FNO4 and a molecular weight of 397.53 g/mol. Its IUPAC name is 6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine.

Molecular Properties

Compound Name6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine
PubChem CID118005094
Molecular FormulaC22H36FNO4
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine
SMILESCCCCOC[C@H]1O[C@@H](c2ccc(OCCCC)nc2F)C[C@H]1OCCCC
InChIInChI=1S/C22H36FNO4/c1-4-7-12-25-16-20-19(26-13-8-5-2)15-18(28-20)17-10-11-21(24-22(17)23)27-14-9-6-3/h10-11,18-20H,4-9,12-16H2,1-3H3/t18-,19-,20-/m1/s1
InChIKeyISIJBAIKBGPSPI-VAMGGRTRSA-N
XLogP5.23
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine?
The IUPAC name of 6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine (CID 118005094) is 6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine.
What is the SMILES notation for 6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine?
The canonical SMILES for 6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine is CCCCOC[C@H]1O[C@@H](c2ccc(OCCCC)nc2F)C[C@H]1OCCCC.
What is the InChIKey of 6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine?
The InChIKey is ISIJBAIKBGPSPI-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H36FNO4/c1-4-7-12-25-16-20-19(26-13-8-5-2)15-18(28-20)17-10-11-21(24-22(17)23)27-14-9-6-3/h10-11,18-20H,4-9,12-16H2,1-3H3/t18-,19-,20-/m1/s1.
What are the key properties of 6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine?
6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine has a molecular weight of 397.53 g/mol, XLogP of 5.23, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-3-[(2R,4R,5R)-4-butoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine is sourced from PubChem (CID 118005094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).