diazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate

C22H20N2O8 — CID 23310708

IUPACdiazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate
SMILESO=C([O-])c1cccc(C(=O)Oc2cccc(OC(=O)c3cccc(C(=O)[O-])c3)c2)c1.[NH4+].[NH4+]
InChIInChI=1S/C22H14O8.2H3N/c23-19(24)13-4-1-6-15(10-13)21(27)29-17-8-3-9-18(12-17)30-22(28)16-7-2-5-14(11-16)20(25)26;;/h1-12H,(H,23,24)(H,25,26);2*1H3
InChIKeyQBAPFVHUIXNYCJ-UHFFFAOYSA-N
MW440.41 g/mol
LogP1.60
Rot. Bonds6

About diazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate

diazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate (PubChem CID 23310708) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is diazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate.

Molecular Properties

Compound Namediazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate
PubChem CID23310708
Molecular FormulaC22H20N2O8
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Namediazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate
SMILESO=C([O-])c1cccc(C(=O)Oc2cccc(OC(=O)c3cccc(C(=O)[O-])c3)c2)c1.[NH4+].[NH4+]
InChIInChI=1S/C22H14O8.2H3N/c23-19(24)13-4-1-6-15(10-13)21(27)29-17-8-3-9-18(12-17)30-22(28)16-7-2-5-14(11-16)20(25)26;;/h1-12H,(H,23,24)(H,25,26);2*1H3
InChIKeyQBAPFVHUIXNYCJ-UHFFFAOYSA-N
XLogP1.60
TPSA205.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
[3-(3,4-dihydroxybenzoyl)oxyphenyl] 3,4-dihydroxybenzoate
CID 59350341
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
bis(4-fluorophenyl) benzene-1,3-dicarboxylate
CID 1116137
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
[3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate
CID 4582342
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
calcium bis(3-sulfooxycarbonylbenzoate)
CID 87276360

Frequently Asked Questions

What is the IUPAC name of diazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate?
The IUPAC name of diazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate (CID 23310708) is diazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate.
What is the SMILES notation for diazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate?
The canonical SMILES for diazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate is O=C([O-])c1cccc(C(=O)Oc2cccc(OC(=O)c3cccc(C(=O)[O-])c3)c2)c1.[NH4+].[NH4+].
What is the InChIKey of diazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate?
The InChIKey is QBAPFVHUIXNYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O8.2H3N/c23-19(24)13-4-1-6-15(10-13)21(27)29-17-8-3-9-18(12-17)30-22(28)16-7-2-5-14(11-16)20(25)26;;/h1-12H,(H,23,24)(H,25,26);2*1H3.
What are the key properties of diazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate?
diazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate has a molecular weight of 440.41 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;3-[3-(3-carboxylatobenzoyl)oxyphenoxy]carbonylbenzoate is sourced from PubChem (CID 23310708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).