[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate

C21H15ClFNO4 — CID 8905600

IUPAC[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate
SMILESO=C(OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2)c1cc(Cl)ccn1
InChIInChI=1S/C21H15ClFNO4/c22-16-6-7-24-18(10-16)20(25)26-11-14-8-17(23)9-15-12-27-21(28-19(14)15)13-4-2-1-3-5-13/h1-10,21H,11-12H2/t21-/m1/s1
InChIKeyOFZONZHMKPHRRJ-OAQYLSRUSA-N
MW399.81 g/mol
LogP4.84
Rot. Bonds4

About [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate

[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate (PubChem CID 8905600) has the molecular formula C21H15ClFNO4 and a molecular weight of 399.81 g/mol. Its IUPAC name is [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate
PubChem CID8905600
Molecular FormulaC21H15ClFNO4
Molecular Weight399.81 g/mol
Exact Mass399.07
IUPAC Name[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate
SMILESO=C(OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2)c1cc(Cl)ccn1
InChIInChI=1S/C21H15ClFNO4/c22-16-6-7-24-18(10-16)20(25)26-11-14-8-17(23)9-15-12-27-21(28-19(14)15)13-4-2-1-3-5-13/h1-10,21H,11-12H2/t21-/m1/s1
InChIKeyOFZONZHMKPHRRJ-OAQYLSRUSA-N
XLogP4.84
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate?
The IUPAC name of [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate (CID 8905600) is [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate.
What is the SMILES notation for [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate?
The canonical SMILES for [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate is O=C(OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2)c1cc(Cl)ccn1.
What is the InChIKey of [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate?
The InChIKey is OFZONZHMKPHRRJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H15ClFNO4/c22-16-6-7-24-18(10-16)20(25)26-11-14-8-17(23)9-15-12-27-21(28-19(14)15)13-4-2-1-3-5-13/h1-10,21H,11-12H2/t21-/m1/s1.
What are the key properties of [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate?
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate has a molecular weight of 399.81 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 8905600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).