5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid

C22H16O9 — CID 54176594

IUPAC5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4occc(=O)c34)cccc2o1
InChIInChI=1S/C22H16O9/c23-12(10-29-16-4-1-3-15-20(16)13(24)7-8-28-15)11-30-17-5-2-6-18-21(17)14(25)9-19(31-18)22(26)27/h1-9,12,23H,10-11H2,(H,26,27)
InChIKeyOYVBNQQAAFDLOR-UHFFFAOYSA-N
MW424.36 g/mol
LogP2.42
Rot. Bonds7

About 5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid

5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid (PubChem CID 54176594) has the molecular formula C22H16O9 and a molecular weight of 424.36 g/mol. Its IUPAC name is 5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
PubChem CID54176594
Molecular FormulaC22H16O9
Molecular Weight424.36 g/mol
Exact Mass424.08
IUPAC Name5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4occc(=O)c34)cccc2o1
InChIInChI=1S/C22H16O9/c23-12(10-29-16-4-1-3-15-20(16)13(24)7-8-28-15)11-30-17-5-2-6-18-21(17)14(25)9-19(31-18)22(26)27/h1-9,12,23H,10-11H2,(H,26,27)
InChIKeyOYVBNQQAAFDLOR-UHFFFAOYSA-N
XLogP2.42
TPSA136.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[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
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid
CID 170409290
disodium;5-[5-(2-carboxylato-4-oxochromen-5-yl)oxy-2,4-dihydroxypentoxy]-4-oxochromene-2-carboxylate
CID 101477060
disodium;5-[5-(2-carboxy-4-oxochromen-5-yl)oxypentoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 173065501
ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 162212037
sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate
CID 158937732
8-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-6-oxo-2-oxabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene-3-carboxylic acid
CID 143418157
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 170408320
disodium;5-[2-hydroxy-3-[4-oxo-2-(oxomethyl)chromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate;oxygen(2-)
CID 159547559

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid?
The IUPAC name of 5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid (CID 54176594) is 5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid is O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4occc(=O)c34)cccc2o1.
What is the InChIKey of 5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid?
The InChIKey is OYVBNQQAAFDLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O9/c23-12(10-29-16-4-1-3-15-20(16)13(24)7-8-28-15)11-30-17-5-2-6-18-21(17)14(25)9-19(31-18)22(26)27/h1-9,12,23H,10-11H2,(H,26,27).
What are the key properties of 5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid?
5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid has a molecular weight of 424.36 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 54176594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).