disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid

C36H32Na2O13 — CID 91755027

IUPACdisodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+]
InChIInChI=1S/C23H16O11.C13H18O2.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);4-7,9-10H,8H2,1-3H3,(H,14,15);;/q;;2*+1/p-2
InChIKeyREKRFJKFTYRHPM-UHFFFAOYSA-L
MW718.62 g/mol
LogP-3.47
Rot. Bonds12

About disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid

disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 91755027) has the molecular formula C36H32Na2O13 and a molecular weight of 718.62 g/mol. Its IUPAC name is disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Namedisodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID91755027
Molecular FormulaC36H32Na2O13
Molecular Weight718.62 g/mol
Exact Mass718.16
IUPAC Namedisodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+]
InChIInChI=1S/C23H16O11.C13H18O2.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);4-7,9-10H,8H2,1-3H3,(H,14,15);;/q;;2*+1/p-2
InChIKeyREKRFJKFTYRHPM-UHFFFAOYSA-L
XLogP-3.47
TPSA216.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.62
LogP ≤ 5-3.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid with MolForge

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Related Compounds

sodium;5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 132968098
5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 54176594
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-7-fluoro-4-oxochromene-2-carboxylic acid
CID 75235432
5-[(2S)-3-(2-carboxy-4-oxochromen-6-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
CID 51380894
CID 53249579
CID 53249579
potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 46175191
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid
CID 170409290
benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 70397497
(2-oxochromen-3-yl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 141062878
disodium;5-[5-(2-carboxy-4-oxochromen-5-yl)oxypentoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 173065501

Frequently Asked Questions

What is the IUPAC name of disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 91755027) is disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1ccc(C(C)C(=O)O)cc1.O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+].
What is the InChIKey of disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is REKRFJKFTYRHPM-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H16O11.C13H18O2.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);4-7,9-10H,8H2,1-3H3,(H,14,15);;/q;;2*+1/p-2.
What are the key properties of disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid?
disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 718.62 g/mol, XLogP of -3.47, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate;2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 91755027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).