(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate

C16H16FNO5 — CID 18100022

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)OCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C16H16FNO5/c1-3-13-14(9(2)23-18-13)16(19)21-7-11-5-12(17)4-10-6-20-8-22-15(10)11/h4-5H,3,6-8H2,1-2H3
InChIKeyBQHZWUNIQLWPLD-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.91
Rot. Bonds4

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 18100022) has the molecular formula C16H16FNO5 and a molecular weight of 321.30 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID18100022
Molecular FormulaC16H16FNO5
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)OCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C16H16FNO5/c1-3-13-14(9(2)23-18-13)16(19)21-7-11-5-12(17)4-10-6-20-8-22-15(10)11/h4-5H,3,6-8H2,1-2H3
InChIKeyBQHZWUNIQLWPLD-UHFFFAOYSA-N
XLogP2.91
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (CID 18100022) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is CCc1noc(C)c1C(=O)OCc1cc(F)cc2c1OCOC2.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is BQHZWUNIQLWPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO5/c1-3-13-14(9(2)23-18-13)16(19)21-7-11-5-12(17)4-10-6-20-8-22-15(10)11/h4-5H,3,6-8H2,1-2H3.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 321.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 18100022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).