5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole

C17H15NO3 — CID 1483781

IUPAC5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole
SMILESCc1ccc(-c2onc3ccc(C4OCCO4)cc23)cc1
InChIInChI=1S/C17H15NO3/c1-11-2-4-12(5-3-11)16-14-10-13(17-19-8-9-20-17)6-7-15(14)18-21-16/h2-7,10,17H,8-9H2,1H3
InChIKeyKHYTZRINWYIBRO-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.85
Rot. Bonds2

About 5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole

5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole (PubChem CID 1483781) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole
PubChem CID1483781
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole
SMILESCc1ccc(-c2onc3ccc(C4OCCO4)cc23)cc1
InChIInChI=1S/C17H15NO3/c1-11-2-4-12(5-3-11)16-14-10-13(17-19-8-9-20-17)6-7-15(14)18-21-16/h2-7,10,17H,8-9H2,1H3
InChIKeyKHYTZRINWYIBRO-UHFFFAOYSA-N
XLogP3.85
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole?
The IUPAC name of 5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole (CID 1483781) is 5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole is Cc1ccc(-c2onc3ccc(C4OCCO4)cc23)cc1.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole?
The InChIKey is KHYTZRINWYIBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-2-4-12(5-3-11)16-14-10-13(17-19-8-9-20-17)6-7-15(14)18-21-16/h2-7,10,17H,8-9H2,1H3.
What are the key properties of 5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole?
5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole has a molecular weight of 281.31 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole is sourced from PubChem (CID 1483781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).