2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate

C21H17NO4S — CID 155949120

IUPAC2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate
SMILESO=C(OCC1CSc2ccccc2O1)c1cc(Oc2ccccc2)ccn1
InChIInChI=1S/C21H17NO4S/c23-21(24-13-17-14-27-20-9-5-4-8-19(20)26-17)18-12-16(10-11-22-18)25-15-6-2-1-3-7-15/h1-12,17H,13-14H2
InChIKeyKJVNZELFHLDSJW-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.58
Rot. Bonds5

About 2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate

2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate (PubChem CID 155949120) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate
PubChem CID155949120
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate
SMILESO=C(OCC1CSc2ccccc2O1)c1cc(Oc2ccccc2)ccn1
InChIInChI=1S/C21H17NO4S/c23-21(24-13-17-14-27-20-9-5-4-8-19(20)26-17)18-12-16(10-11-22-18)25-15-6-2-1-3-7-15/h1-12,17H,13-14H2
InChIKeyKJVNZELFHLDSJW-UHFFFAOYSA-N
XLogP4.58
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate?
The IUPAC name of 2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate (CID 155949120) is 2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate?
The canonical SMILES for 2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate is O=C(OCC1CSc2ccccc2O1)c1cc(Oc2ccccc2)ccn1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate?
The InChIKey is KJVNZELFHLDSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c23-21(24-13-17-14-27-20-9-5-4-8-19(20)26-17)18-12-16(10-11-22-18)25-15-6-2-1-3-7-15/h1-12,17H,13-14H2.
What are the key properties of 2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate?
2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxathiin-2-ylmethyl 4-phenoxypyridine-2-carboxylate is sourced from PubChem (CID 155949120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).