(5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole

C16H15NO3 — CID 71561840

IUPAC(5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole
SMILESCOc1ccc(C2=NO[C@@H](Cc3ccccc3)O2)cc1
InChIInChI=1S/C16H15NO3/c1-18-14-9-7-13(8-10-14)16-17-20-15(19-16)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3/t15-/m0/s1
InChIKeyICRXNHZHMHYBPV-HNNXBMFYSA-N
MW269.30 g/mol
LogP2.97
Rot. Bonds4

About (5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole

(5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole (PubChem CID 71561840) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole.

Molecular Properties

Compound Name(5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole
PubChem CID71561840
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole
SMILESCOc1ccc(C2=NO[C@@H](Cc3ccccc3)O2)cc1
InChIInChI=1S/C16H15NO3/c1-18-14-9-7-13(8-10-14)16-17-20-15(19-16)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3/t15-/m0/s1
InChIKeyICRXNHZHMHYBPV-HNNXBMFYSA-N
XLogP2.97
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole?
The IUPAC name of (5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole (CID 71561840) is (5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole.
What is the SMILES notation for (5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole?
The canonical SMILES for (5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole is COc1ccc(C2=NO[C@@H](Cc3ccccc3)O2)cc1.
What is the InChIKey of (5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole?
The InChIKey is ICRXNHZHMHYBPV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-18-14-9-7-13(8-10-14)16-17-20-15(19-16)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole?
(5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole has a molecular weight of 269.30 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole is sourced from PubChem (CID 71561840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).