[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate

C26H18N2O6 — CID 16595659

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)n1
InChIInChI=1S/C26H18N2O6/c1-2-32-20-13-6-5-10-17(20)25-27-21(34-28-25)14-33-26(31)19-12-7-11-18-22(19)24(30)16-9-4-3-8-15(16)23(18)29/h3-13H,2,14H2,1H3
InChIKeyUMOAXHGMVGSVCN-UHFFFAOYSA-N
MW454.44 g/mol
LogP4.27
Rot. Bonds6

About [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate (PubChem CID 16595659) has the molecular formula C26H18N2O6 and a molecular weight of 454.44 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate
PubChem CID16595659
Molecular FormulaC26H18N2O6
Molecular Weight454.44 g/mol
Exact Mass454.12
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)n1
InChIInChI=1S/C26H18N2O6/c1-2-32-20-13-6-5-10-17(20)25-27-21(34-28-25)14-33-26(31)19-12-7-11-18-22(19)24(30)16-9-4-3-8-15(16)23(18)29/h3-13H,2,14H2,1H3
InChIKeyUMOAXHGMVGSVCN-UHFFFAOYSA-N
XLogP4.27
TPSA108.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
CID 55561765
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate
CID 18134974
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate
CID 55492426
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloroquinoline-4-carboxylate
CID 55492448
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16594554
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylfuran-2-carboxylate
CID 41489872
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16595713
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 30136255
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 16596052
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluorobenzoate
CID 18171401
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16597218

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate (CID 16595659) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate is CCOc1ccccc1-c1noc(COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is UMOAXHGMVGSVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O6/c1-2-32-20-13-6-5-10-17(20)25-27-21(34-28-25)14-33-26(31)19-12-7-11-18-22(19)24(30)16-9-4-3-8-15(16)23(18)29/h3-13H,2,14H2,1H3.
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 454.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 16595659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).