3-(4-methylphenyl)-1,2-benzoxazole

C28H22N2O2 — CID 139042087

IUPAC3-(4-methylphenyl)-1,2-benzoxazole
SMILESCc1ccc(-c2noc3ccccc23)cc1.Cc1ccc(-c2noc3ccccc23)cc1
InChIInChI=1S/2C14H11NO/c2*1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)16-15-14/h2*2-9H,1H3
InChIKeyQJCMPNGPLNTOGE-UHFFFAOYSA-N
MW418.50 g/mol
LogP7.61
Rot. Bonds2

About 3-(4-methylphenyl)-1,2-benzoxazole

3-(4-methylphenyl)-1,2-benzoxazole (PubChem CID 139042087) has the molecular formula C28H22N2O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1,2-benzoxazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-1,2-benzoxazole
PubChem CID139042087
Molecular FormulaC28H22N2O2
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Name3-(4-methylphenyl)-1,2-benzoxazole
SMILESCc1ccc(-c2noc3ccccc23)cc1.Cc1ccc(-c2noc3ccccc23)cc1
InChIInChI=1S/2C14H11NO/c2*1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)16-15-14/h2*2-9H,1H3
InChIKeyQJCMPNGPLNTOGE-UHFFFAOYSA-N
XLogP7.61
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1,2-benzoxazole?
The IUPAC name of 3-(4-methylphenyl)-1,2-benzoxazole (CID 139042087) is 3-(4-methylphenyl)-1,2-benzoxazole.
What is the SMILES notation for 3-(4-methylphenyl)-1,2-benzoxazole?
The canonical SMILES for 3-(4-methylphenyl)-1,2-benzoxazole is Cc1ccc(-c2noc3ccccc23)cc1.Cc1ccc(-c2noc3ccccc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1,2-benzoxazole?
The InChIKey is QJCMPNGPLNTOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11NO/c2*1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)16-15-14/h2*2-9H,1H3.
What are the key properties of 3-(4-methylphenyl)-1,2-benzoxazole?
3-(4-methylphenyl)-1,2-benzoxazole has a molecular weight of 418.50 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1,2-benzoxazole is sourced from PubChem (CID 139042087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).