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

C23H16ClN2O+ — CID 123968078

IUPAC5-[1-(2-chlorophenyl)azet-1-ium-2-yl]-3-(4-methylphenyl)-2,1-benzoxazole
SMILESCc1ccc(-c2onc3ccc(C4=[N+](c5ccccc5Cl)C=C4)cc23)cc1
InChIInChI=1S/C23H16ClN2O/c1-15-6-8-16(9-7-15)23-18-14-17(10-11-20(18)25-27-23)21-12-13-26(21)22-5-3-2-4-19(22)24/h2-14H,1H3/q+1
InChIKeyLEOMZDVRRYEXCH-UHFFFAOYSA-N
MW371.85 g/mol
LogP6.12
Rot. Bonds3

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

5-[1-(2-chlorophenyl)azet-1-ium-2-yl]-3-(4-methylphenyl)-2,1-benzoxazole (PubChem CID 123968078) has the molecular formula C23H16ClN2O+ and a molecular weight of 371.85 g/mol. Its IUPAC name is 5-[1-(2-chlorophenyl)azet-1-ium-2-yl]-3-(4-methylphenyl)-2,1-benzoxazole.

Molecular Properties

Compound Name5-[1-(2-chlorophenyl)azet-1-ium-2-yl]-3-(4-methylphenyl)-2,1-benzoxazole
PubChem CID123968078
Molecular FormulaC23H16ClN2O+
Molecular Weight371.85 g/mol
Exact Mass371.09
IUPAC Name5-[1-(2-chlorophenyl)azet-1-ium-2-yl]-3-(4-methylphenyl)-2,1-benzoxazole
SMILESCc1ccc(-c2onc3ccc(C4=[N+](c5ccccc5Cl)C=C4)cc23)cc1
InChIInChI=1S/C23H16ClN2O/c1-15-6-8-16(9-7-15)23-18-14-17(10-11-20(18)25-27-23)21-12-13-26(21)22-5-3-2-4-19(22)24/h2-14H,1H3/q+1
InChIKeyLEOMZDVRRYEXCH-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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Related Compounds

3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole
CID 123183108
3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole
CID 123281341
5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole
CID 123624046
3,5-diphenyl-2,1-benzoxazole
CID 15446367
5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole
CID 18874666
3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 17015159
6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid
CID 7454997
3-(3-fluorophenyl)-5-[2-(4-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole
CID 73053004
5-tert-butyl-3-(4-chlorophenyl)-2,1-benzoxazole
CID 58331706
[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22575651
3-(4-chlorophenyl)-5-(2-phenylpyrazol-3-yl)-2,1-benzoxazole
CID 2765354
5-chloro-3-(3-chloro-4-methoxyphenyl)-2,1-benzoxazole
CID 15592237

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chlorophenyl)azet-1-ium-2-yl]-3-(4-methylphenyl)-2,1-benzoxazole?
The IUPAC name of 5-[1-(2-chlorophenyl)azet-1-ium-2-yl]-3-(4-methylphenyl)-2,1-benzoxazole (CID 123968078) is 5-[1-(2-chlorophenyl)azet-1-ium-2-yl]-3-(4-methylphenyl)-2,1-benzoxazole.
What is the SMILES notation for 5-[1-(2-chlorophenyl)azet-1-ium-2-yl]-3-(4-methylphenyl)-2,1-benzoxazole?
The canonical SMILES for 5-[1-(2-chlorophenyl)azet-1-ium-2-yl]-3-(4-methylphenyl)-2,1-benzoxazole is Cc1ccc(-c2onc3ccc(C4=[N+](c5ccccc5Cl)C=C4)cc23)cc1.
What is the InChIKey of 5-[1-(2-chlorophenyl)azet-1-ium-2-yl]-3-(4-methylphenyl)-2,1-benzoxazole?
The InChIKey is LEOMZDVRRYEXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN2O/c1-15-6-8-16(9-7-15)23-18-14-17(10-11-20(18)25-27-23)21-12-13-26(21)22-5-3-2-4-19(22)24/h2-14H,1H3/q+1.
What are the key properties of 5-[1-(2-chlorophenyl)azet-1-ium-2-yl]-3-(4-methylphenyl)-2,1-benzoxazole?
5-[1-(2-chlorophenyl)azet-1-ium-2-yl]-3-(4-methylphenyl)-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 5-[1-(2-chlorophenyl)azet-1-ium-2-yl]-3-(4-methylphenyl)-2,1-benzoxazole is sourced from PubChem (CID 123968078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).