3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole

C23H16ClN2O+ — CID 123183108

IUPAC3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole
SMILESCc1ccc([N+]2=C(c3ccc4noc(-c5ccc(Cl)cc5)c4c3)C=C2)cc1
InChIInChI=1S/C23H16ClN2O/c1-15-2-9-19(10-3-15)26-13-12-22(26)17-6-11-21-20(14-17)23(27-25-21)16-4-7-18(24)8-5-16/h2-14H,1H3/q+1
InChIKeyVHOBDURBPNQDJL-UHFFFAOYSA-N
MW371.85 g/mol
LogP6.12
Rot. Bonds3

About 3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole

3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole (PubChem CID 123183108) has the molecular formula C23H16ClN2O+ and a molecular weight of 371.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole
PubChem CID123183108
Molecular FormulaC23H16ClN2O+
Molecular Weight371.85 g/mol
Exact Mass371.09
IUPAC Name3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole
SMILESCc1ccc([N+]2=C(c3ccc4noc(-c5ccc(Cl)cc5)c4c3)C=C2)cc1
InChIInChI=1S/C23H16ClN2O/c1-15-2-9-19(10-3-15)26-13-12-22(26)17-6-11-21-20(14-17)23(27-25-21)16-4-7-18(24)8-5-16/h2-14H,1H3/q+1
InChIKeyVHOBDURBPNQDJL-UHFFFAOYSA-N
XLogP6.12
TPSA29.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.85
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole (CID 123183108) is 3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole is Cc1ccc([N+]2=C(c3ccc4noc(-c5ccc(Cl)cc5)c4c3)C=C2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole?
The InChIKey is VHOBDURBPNQDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN2O/c1-15-2-9-19(10-3-15)26-13-12-22(26)17-6-11-21-20(14-17)23(27-25-21)16-4-7-18(24)8-5-16/h2-14H,1H3/q+1.
What are the key properties of 3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole?
3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole has a molecular weight of 371.85 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole is sourced from PubChem (CID 123183108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).