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

C20H11N3O6 — CID 12065507

IUPAC4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2-c2noc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C20H11N3O6/c1-27-11-8-6-10(7-9-11)23-16(20(26)29-22-23)15-14-17(24)12-4-2-3-5-13(12)18(25)19(14)28-21-15/h2-9H,1H3
InChIKeyUGYVDSPKTNPZNG-UHFFFAOYSA-N
MW389.32 g/mol
LogP1.46
Rot. Bonds3

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

4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 12065507) has the molecular formula C20H11N3O6 and a molecular weight of 389.32 g/mol. Its IUPAC name is 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID12065507
Molecular FormulaC20H11N3O6
Molecular Weight389.32 g/mol
Exact Mass389.06
IUPAC Name4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2-c2noc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C20H11N3O6/c1-27-11-8-6-10(7-9-11)23-16(20(26)29-22-23)15-14-17(24)12-4-2-3-5-13(12)18(25)19(14)28-21-15/h2-9H,1H3
InChIKeyUGYVDSPKTNPZNG-UHFFFAOYSA-N
XLogP1.46
TPSA122.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 12065507) is 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-[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-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is UGYVDSPKTNPZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O6/c1-27-11-8-6-10(7-9-11)23-16(20(26)29-22-23)15-14-17(24)12-4-2-3-5-13(12)18(25)19(14)28-21-15/h2-9H,1H3.
What are the key properties of 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 389.32 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,9-dioxobenzo[f][1,2]benzoxazol-3-yl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 12065507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).