5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine

C22H26FNO4S — CID 144526479

IUPAC5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine
SMILESC=CCS(=O)(=O)C[C@H]1COCC[C@@H]1COc1ccc(-c2ccc(F)cn2)cc1C
InChIInChI=1S/C22H26FNO4S/c1-3-10-29(25,26)15-19-13-27-9-8-18(19)14-28-22-7-4-17(11-16(22)2)21-6-5-20(23)12-24-21/h3-7,11-12,18-19H,1,8-10,13-15H2,2H3/t18-,19-/m1/s1
InChIKeyJBXCOLUHKIZJEC-RTBURBONSA-N
MW419.52 g/mol
LogP3.83
Rot. Bonds8

About 5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine

5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine (PubChem CID 144526479) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is 5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine.

Molecular Properties

Compound Name5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine
PubChem CID144526479
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine
SMILESC=CCS(=O)(=O)C[C@H]1COCC[C@@H]1COc1ccc(-c2ccc(F)cn2)cc1C
InChIInChI=1S/C22H26FNO4S/c1-3-10-29(25,26)15-19-13-27-9-8-18(19)14-28-22-7-4-17(11-16(22)2)21-6-5-20(23)12-24-21/h3-7,11-12,18-19H,1,8-10,13-15H2,2H3/t18-,19-/m1/s1
InChIKeyJBXCOLUHKIZJEC-RTBURBONSA-N
XLogP3.83
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine?
The IUPAC name of 5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine (CID 144526479) is 5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine.
What is the SMILES notation for 5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine?
The canonical SMILES for 5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine is C=CCS(=O)(=O)C[C@H]1COCC[C@@H]1COc1ccc(-c2ccc(F)cn2)cc1C.
What is the InChIKey of 5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine?
The InChIKey is JBXCOLUHKIZJEC-RTBURBONSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-3-10-29(25,26)15-19-13-27-9-8-18(19)14-28-22-7-4-17(11-16(22)2)21-6-5-20(23)12-24-21/h3-7,11-12,18-19H,1,8-10,13-15H2,2H3/t18-,19-/m1/s1.
What are the key properties of 5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine?
5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine has a molecular weight of 419.52 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine is sourced from PubChem (CID 144526479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).