4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate

C29H19ClN4O6 — CID 11006186

IUPAC4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate
SMILESO=C(c1ccccc1Cl)n1nc([O-])c2c1C=C(c1c(=O)o[nH][n+]1-c1ccccc1)CC2c1ccc2c(c1)OCO2
InChIInChI=1S/C29H19ClN4O6/c30-21-9-5-4-8-19(21)28(36)34-22-13-17(26-29(37)40-32-33(26)18-6-2-1-3-7-18)12-20(25(22)27(35)31-34)16-10-11-23-24(14-16)39-15-38-23/h1-11,13-14,20H,12,15H2,(H-,31,32,35,37)
InChIKeyNFJJAXASRGDRJB-UHFFFAOYSA-N
MW554.95 g/mol
LogP3.66
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate

4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate (PubChem CID 11006186) has the molecular formula C29H19ClN4O6 and a molecular weight of 554.95 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate
PubChem CID11006186
Molecular FormulaC29H19ClN4O6
Molecular Weight554.95 g/mol
Exact Mass554.10
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate
SMILESO=C(c1ccccc1Cl)n1nc([O-])c2c1C=C(c1c(=O)o[nH][n+]1-c1ccccc1)CC2c1ccc2c(c1)OCO2
InChIInChI=1S/C29H19ClN4O6/c30-21-9-5-4-8-19(21)28(36)34-22-13-17(26-29(37)40-32-33(26)18-6-2-1-3-7-18)12-20(25(22)27(35)31-34)16-10-11-23-24(14-16)39-15-38-23/h1-11,13-14,20H,12,15H2,(H-,31,32,35,37)
InChIKeyNFJJAXASRGDRJB-UHFFFAOYSA-N
XLogP3.66
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.95
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 11812585
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 94919298
4-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 92764099
4-[2-[(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-5-oxo-1-phenylimidazol-2-yl]sulfanylacetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 53290831
(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 6540066
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-chlorophenyl)piperazine
CID 113076649
(4S)-4-(1,3-benzodioxol-5-yl)-3-phenyl-4,5-dihydro-2H-pyrano[2,3-c]pyrazol-6-one
CID 7306232
N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide
CID 93131418
1,3-benzodioxol-5-yl 2-benzylbenzoate
CID 7913534
6-(1,3-benzodioxol-5-yl)-7-benzoyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940060
4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid
CID 82624474
1,3-benzodioxol-5-yl-[4-(5-phenylpyrazolidin-3-yl)piperazin-1-yl]methanone
CID 75950258

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate (CID 11006186) is 4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate is O=C(c1ccccc1Cl)n1nc([O-])c2c1C=C(c1c(=O)o[nH][n+]1-c1ccccc1)CC2c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate?
The InChIKey is NFJJAXASRGDRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN4O6/c30-21-9-5-4-8-19(21)28(36)34-22-13-17(26-29(37)40-32-33(26)18-6-2-1-3-7-18)12-20(25(22)27(35)31-34)16-10-11-23-24(14-16)39-15-38-23/h1-11,13-14,20H,12,15H2,(H-,31,32,35,37).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate?
4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate has a molecular weight of 554.95 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-(2-chlorobenzoyl)-6-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-4,5-dihydroindazol-3-olate is sourced from PubChem (CID 11006186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).