4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

C20H11N3O5 — CID 12065505

IUPAC4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCc1ccc(-[n+]2noc([O-])c2-c2noc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C20H11N3O5/c1-10-6-8-11(9-7-10)23-16(20(26)28-22-23)15-14-17(24)12-4-2-3-5-13(12)18(25)19(14)27-21-15/h2-9H,1H3
InChIKeyFZIRBXJERVMZQY-UHFFFAOYSA-N
MW373.32 g/mol
LogP1.76
Rot. Bonds2

About 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (PubChem CID 12065505) has the molecular formula C20H11N3O5 and a molecular weight of 373.32 g/mol. Its IUPAC name is 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
PubChem CID12065505
Molecular FormulaC20H11N3O5
Molecular Weight373.32 g/mol
Exact Mass373.07
IUPAC Name4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCc1ccc(-[n+]2noc([O-])c2-c2noc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C20H11N3O5/c1-10-6-8-11(9-7-10)23-16(20(26)28-22-23)15-14-17(24)12-4-2-3-5-13(12)18(25)19(14)27-21-15/h2-9H,1H3
InChIKeyFZIRBXJERVMZQY-UHFFFAOYSA-N
XLogP1.76
TPSA113.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 12065507
4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate
CID 12519713
3-phenylbenzo[f][1,2]benzoxazole-4,9-dione
CID 15185268
3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione
CID 165015625
4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289839
2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione
CID 102362269
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 53274478
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137259000
4-[3-amino-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53296413
fluoren-9-one;4-methylbenzaldehyde
CID 19356892
4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53294962
4-(5-acetyl-3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 137259009

Frequently Asked Questions

What is the IUPAC name of 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (CID 12065505) is 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is Cc1ccc(-[n+]2noc([O-])c2-c2noc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is FZIRBXJERVMZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O5/c1-10-6-8-11(9-7-10)23-16(20(26)28-22-23)15-14-17(24)12-4-2-3-5-13(12)18(25)19(14)27-21-15/h2-9H,1H3.
What are the key properties of 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 373.32 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 12065505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).