disodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate

C22H12Na2O9 — CID 54724129

IUPACdisodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate
SMILESCOC(=O)C1=C([O-])c2cc(Oc3ccc4c(c3)C([O-])=C(C(=O)OC)C4=O)ccc2C1=O.[Na+].[Na+]
InChIInChI=1S/C22H14O9.2Na/c1-29-21(27)15-17(23)11-5-3-9(7-13(11)19(15)25)31-10-4-6-12-14(8-10)20(26)16(18(12)24)22(28)30-2;;/h3-8,25-26H,1-2H3;;/q;2*+1/p-2
InChIKeyGPZLGIMTHNXMHJ-UHFFFAOYSA-L
MW466.31 g/mol
LogP-5.63
Rot. Bonds4

About disodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate

disodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate (PubChem CID 54724129) has the molecular formula C22H12Na2O9 and a molecular weight of 466.31 g/mol. Its IUPAC name is disodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate.

Molecular Properties

Compound Namedisodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate
PubChem CID54724129
Molecular FormulaC22H12Na2O9
Molecular Weight466.31 g/mol
Exact Mass466.03
IUPAC Namedisodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate
SMILESCOC(=O)C1=C([O-])c2cc(Oc3ccc4c(c3)C([O-])=C(C(=O)OC)C4=O)ccc2C1=O.[Na+].[Na+]
InChIInChI=1S/C22H14O9.2Na/c1-29-21(27)15-17(23)11-5-3-9(7-13(11)19(15)25)31-10-4-6-12-14(8-10)20(26)16(18(12)24)22(28)30-2;;/h3-8,25-26H,1-2H3;;/q;2*+1/p-2
InChIKeyGPZLGIMTHNXMHJ-UHFFFAOYSA-L
XLogP-5.63
TPSA142.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 5-5.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze disodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-methoxy-1-oxo-3-phenylindene-2-carboxylate
CID 102078584
2-(9,10-dioxoanthracen-2-yl)oxyanthracene-9,10-dione
CID 4522874
[4-(4-methoxycarbonyloxyphenoxy)phenyl] methyl carbonate
CID 22123751
methyl 2-methyl-3-oxoindene-1-carboxylate
CID 608758
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
methyl 1-(4-methylphenyl)-3-oxoindene-2-carboxylate
CID 139991496
methyl 4-(5-methoxy-1-oxido-3-oxoindol-1-ium-2-yl)benzoate
CID 25230466
methyl 2-amino-5-(3,4-dimethylphenoxy)benzoate
CID 63423501
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-methoxycarbonyloxybenzoate
CID 584598
methyl 2-amino-5-(3-methoxyphenoxy)benzoate
CID 61313873
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044

Frequently Asked Questions

What is the IUPAC name of disodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate?
The IUPAC name of disodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate (CID 54724129) is disodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate.
What is the SMILES notation for disodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate?
The canonical SMILES for disodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate is COC(=O)C1=C([O-])c2cc(Oc3ccc4c(c3)C([O-])=C(C(=O)OC)C4=O)ccc2C1=O.[Na+].[Na+].
What is the InChIKey of disodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate?
The InChIKey is GPZLGIMTHNXMHJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H14O9.2Na/c1-29-21(27)15-17(23)11-5-3-9(7-13(11)19(15)25)31-10-4-6-12-14(8-10)20(26)16(18(12)24)22(28)30-2;;/h3-8,25-26H,1-2H3;;/q;2*+1/p-2.
What are the key properties of disodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate?
disodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate has a molecular weight of 466.31 g/mol, XLogP of -5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-methoxycarbonyl-6-(2-methoxycarbonyl-3-oxido-1-oxoinden-5-yl)oxy-3-oxoinden-1-olate is sourced from PubChem (CID 54724129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).