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

C18H17NO3 — CID 3749683

IUPAC5-(2-methyl-1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole
SMILESCc1ccc(-c2onc3ccc(C4(C)OCCO4)cc23)cc1
InChIInChI=1S/C18H17NO3/c1-12-3-5-13(6-4-12)17-15-11-14(7-8-16(15)19-22-17)18(2)20-9-10-21-18/h3-8,11H,9-10H2,1-2H3
InChIKeyKKLCKTBAJKZYFQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP4.02
Rot. Bonds2

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

5-(2-methyl-1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole (PubChem CID 3749683) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-(2-methyl-1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole.

Molecular Properties

Compound Name5-(2-methyl-1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole
PubChem CID3749683
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name5-(2-methyl-1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole
SMILESCc1ccc(-c2onc3ccc(C4(C)OCCO4)cc23)cc1
InChIInChI=1S/C18H17NO3/c1-12-3-5-13(6-4-12)17-15-11-14(7-8-16(15)19-22-17)18(2)20-9-10-21-18/h3-8,11H,9-10H2,1-2H3
InChIKeyKKLCKTBAJKZYFQ-UHFFFAOYSA-N
XLogP4.02
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(2-methyl-1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole?
The IUPAC name of 5-(2-methyl-1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole (CID 3749683) is 5-(2-methyl-1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole.
What is the SMILES notation for 5-(2-methyl-1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole?
The canonical SMILES for 5-(2-methyl-1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole is Cc1ccc(-c2onc3ccc(C4(C)OCCO4)cc23)cc1.
What is the InChIKey of 5-(2-methyl-1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole?
The InChIKey is KKLCKTBAJKZYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-3-5-13(6-4-12)17-15-11-14(7-8-16(15)19-22-17)18(2)20-9-10-21-18/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 5-(2-methyl-1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole?
5-(2-methyl-1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole has a molecular weight of 295.34 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,3-dioxolan-2-yl)-3-(4-methylphenyl)-2,1-benzoxazole is sourced from PubChem (CID 3749683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).