5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid

C23H15FO10 — CID 134307076

IUPAC5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c(C(O)C(F)C(O)c3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
InChIInChI=1S/C23H15FO10/c24-19(20(27)9-3-1-5-13-17(9)11(25)7-15(33-13)22(29)30)21(28)10-4-2-6-14-18(10)12(26)8-16(34-14)23(31)32/h1-8,19-21,27-28H,(H,29,30)(H,31,32)
InChIKeyQMZDQQQLPGTVFL-UHFFFAOYSA-N
MW470.36 g/mol
LogP2.40
Rot. Bonds6

About 5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid

5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid (PubChem CID 134307076) has the molecular formula C23H15FO10 and a molecular weight of 470.36 g/mol. Its IUPAC name is 5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid
PubChem CID134307076
Molecular FormulaC23H15FO10
Molecular Weight470.36 g/mol
Exact Mass470.06
IUPAC Name5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c(C(O)C(F)C(O)c3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
InChIInChI=1S/C23H15FO10/c24-19(20(27)9-3-1-5-13-17(9)11(25)7-15(33-13)22(29)30)21(28)10-4-2-6-14-18(10)12(26)8-16(34-14)23(31)32/h1-8,19-21,27-28H,(H,29,30)(H,31,32)
InChIKeyQMZDQQQLPGTVFL-UHFFFAOYSA-N
XLogP2.40
TPSA175.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid?
The IUPAC name of 5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid (CID 134307076) is 5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid is O=C(O)c1cc(=O)c2c(C(O)C(F)C(O)c3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1.
What is the InChIKey of 5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid?
The InChIKey is QMZDQQQLPGTVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FO10/c24-19(20(27)9-3-1-5-13-17(9)11(25)7-15(33-13)22(29)30)21(28)10-4-2-6-14-18(10)12(26)8-16(34-14)23(31)32/h1-8,19-21,27-28H,(H,29,30)(H,31,32).
What are the key properties of 5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid?
5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid has a molecular weight of 470.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-carboxy-4-oxochromen-5-yl)-2-fluoro-1,3-dihydroxypropyl]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 134307076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).