5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole

C23H16FN2O2+ — CID 123624046

IUPAC5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole
SMILESCOc1ccc(-c2onc3ccc(C4=[N+](c5ccc(F)cc5)C=C4)cc23)cc1
InChIInChI=1S/C23H16FN2O2/c1-27-19-9-2-15(3-10-19)23-20-14-16(4-11-21(20)25-28-23)22-12-13-26(22)18-7-5-17(24)6-8-18/h2-14H,1H3/q+1
InChIKeyQKSCSNGYZGCXSQ-UHFFFAOYSA-N
MW371.39 g/mol
LogP5.30
Rot. Bonds4

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

5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole (PubChem CID 123624046) has the molecular formula C23H16FN2O2+ and a molecular weight of 371.39 g/mol. Its IUPAC name is 5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole.

Molecular Properties

Compound Name5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole
PubChem CID123624046
Molecular FormulaC23H16FN2O2+
Molecular Weight371.39 g/mol
Exact Mass371.12
IUPAC Name5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole
SMILESCOc1ccc(-c2onc3ccc(C4=[N+](c5ccc(F)cc5)C=C4)cc23)cc1
InChIInChI=1S/C23H16FN2O2/c1-27-19-9-2-15(3-10-19)23-20-14-16(4-11-21(20)25-28-23)22-12-13-26(22)18-7-5-17(24)6-8-18/h2-14H,1H3/q+1
InChIKeyQKSCSNGYZGCXSQ-UHFFFAOYSA-N
XLogP5.30
TPSA38.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.39
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorophenyl)-5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-2,1-benzoxazole
CID 123281341
3-(4-chlorophenyl)-5-[1-(4-methylphenyl)azet-1-ium-2-yl]-2,1-benzoxazole
CID 123183108
5-[2-(4-fluorophenyl)pyrazol-3-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole
CID 73053002
5-[1-(2-chlorophenyl)azet-1-ium-2-yl]-3-(4-methylphenyl)-2,1-benzoxazole
CID 123968078
5-[2-(2-fluorophenyl)pyrazol-3-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole
CID 73052847
3,5-bis(4-propan-2-yloxyphenyl)-2,1-benzoxazole
CID 134179645
6-fluoro-3-(3-methoxyphenyl)-2,1-benzoxazole
CID 70133656
N-(3-fluorophenyl)-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
CID 46350561
3,5-diphenyl-2,1-benzoxazole
CID 15446367
N-(3-acetylphenyl)-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
CID 46350554
[3-(2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-1,2-oxazol-4-yl]methanol
CID 131868265
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9265987

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole?
The IUPAC name of 5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole (CID 123624046) is 5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole.
What is the SMILES notation for 5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole?
The canonical SMILES for 5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole is COc1ccc(-c2onc3ccc(C4=[N+](c5ccc(F)cc5)C=C4)cc23)cc1.
What is the InChIKey of 5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole?
The InChIKey is QKSCSNGYZGCXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN2O2/c1-27-19-9-2-15(3-10-19)23-20-14-16(4-11-21(20)25-28-23)22-12-13-26(22)18-7-5-17(24)6-8-18/h2-14H,1H3/q+1.
What are the key properties of 5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole?
5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole has a molecular weight of 371.39 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorophenyl)azet-1-ium-2-yl]-3-(4-methoxyphenyl)-2,1-benzoxazole is sourced from PubChem (CID 123624046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).