[4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone

C20H18N2O8 — CID 100944119

IUPAC[4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2no[n+]([O-])c2C(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H18N2O8/c1-26-13-7-5-11(9-15(13)28-3)19(23)17-18(22(25)30-21-17)20(24)12-6-8-14(27-2)16(10-12)29-4/h5-10H,1-4H3
InChIKeyYSBBGBMDZPHAIV-UHFFFAOYSA-N
MW414.37 g/mol
LogP1.80
Rot. Bonds8

About [4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone

[4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 100944119) has the molecular formula C20H18N2O8 and a molecular weight of 414.37 g/mol. Its IUPAC name is [4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID100944119
Molecular FormulaC20H18N2O8
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Name[4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2no[n+]([O-])c2C(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C20H18N2O8/c1-26-13-7-5-11(9-15(13)28-3)19(23)17-18(22(25)30-21-17)20(24)12-6-8-14(27-2)16(10-12)29-4/h5-10H,1-4H3
InChIKeyYSBBGBMDZPHAIV-UHFFFAOYSA-N
XLogP1.80
TPSA124.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-hydroxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(4-hydroxyphenyl)methanone
CID 102123397
4-(3,4-dimethoxybenzoyl)-1H-imidazole-5-carboxylic acid
CID 116520138
(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methanone
CID 12623269
(3,5-dibromophenyl)-(3,4-dimethoxyphenyl)methanone
CID 107976718
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
[6-(3,4-dimethoxybenzoyl)-5-(2-hydroxyethyl)pyridazin-3-yl]-(3,4-dimethoxyphenyl)methanone
CID 10972445
(3,4-dimethoxyphenyl)-(2,5-dimethylfuran-3-yl)methanone
CID 43463044
[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
CID 16740542
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
(3,4-dimethoxyphenyl)-(1-methylpyrazol-3-yl)methanone
CID 65195639

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone (CID 100944119) is [4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)c2no[n+]([O-])c2C(=O)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of [4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is YSBBGBMDZPHAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O8/c1-26-13-7-5-11(9-15(13)28-3)19(23)17-18(22(25)30-21-17)20(24)12-6-8-14(27-2)16(10-12)29-4/h5-10H,1-4H3.
What are the key properties of [4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone?
[4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 414.37 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethoxybenzoyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 100944119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).