5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid

C28H24O12 — CID 170602343

IUPAC5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid
SMILESCCCCC(=O)OC(COc1cccc2oc(C(=O)O)cc(=O)c12)COc1cccc2oc(C(=O)O)cc(=O)c12
InChIInChI=1S/C28H24O12/c1-2-3-10-24(31)38-15(13-36-18-6-4-8-20-25(18)16(29)11-22(39-20)27(32)33)14-37-19-7-5-9-21-26(19)17(30)12-23(40-21)28(34)35/h4-9,11-12,15H,2-3,10,13-14H2,1H3,(H,32,33)(H,34,35)
InChIKeySJCWGGWRYVDZHT-UHFFFAOYSA-N
MW552.49 g/mol
LogP3.86
Rot. Bonds12

About 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid

5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid (PubChem CID 170602343) has the molecular formula C28H24O12 and a molecular weight of 552.49 g/mol. Its IUPAC name is 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid
PubChem CID170602343
Molecular FormulaC28H24O12
Molecular Weight552.49 g/mol
Exact Mass552.13
IUPAC Name5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid
SMILESCCCCC(=O)OC(COc1cccc2oc(C(=O)O)cc(=O)c12)COc1cccc2oc(C(=O)O)cc(=O)c12
InChIInChI=1S/C28H24O12/c1-2-3-10-24(31)38-15(13-36-18-6-4-8-20-25(18)16(29)11-22(39-20)27(32)33)14-37-19-7-5-9-21-26(19)17(30)12-23(40-21)28(34)35/h4-9,11-12,15H,2-3,10,13-14H2,1H3,(H,32,33)(H,34,35)
InChIKeySJCWGGWRYVDZHT-UHFFFAOYSA-N
XLogP3.86
TPSA179.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-methylpropanoyloxy)propoxy]-4-oxochromene-2-carboxylic acid
CID 170409290
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-(2-hydroxybenzoyl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 170408320
sodium;5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 132968098
5-[2-(5-amino-2-hydroxybenzoyl)oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 170408405
disodium;5-[5-(2-carboxy-4-oxochromen-5-yl)oxypentoxy]-4-oxochromene-2-carboxylic acid;hydride
CID 173065501
5-[2-hydroxy-3-(4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 54176594
butyl 5-(2-hydroxy-3-methylsulfanylpropoxy)-4-oxochromene-2-carboxylate
CID 54397660
ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate
CID 170409457
ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 162212037
5-[2-[(6R)-6-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-3-(2-carboxy-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylic acid
CID 170408394
benzyl 2-[[2-(2,2-diphenylacetyl)oxy-3-(4-oxo-2-phenylchromen-5-yl)oxypropyl]amino]butanoate
CID 21279313
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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid?
The IUPAC name of 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid (CID 170602343) is 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid is CCCCC(=O)OC(COc1cccc2oc(C(=O)O)cc(=O)c12)COc1cccc2oc(C(=O)O)cc(=O)c12.
What is the InChIKey of 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid?
The InChIKey is SJCWGGWRYVDZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O12/c1-2-3-10-24(31)38-15(13-36-18-6-4-8-20-25(18)16(29)11-22(39-20)27(32)33)14-37-19-7-5-9-21-26(19)17(30)12-23(40-21)28(34)35/h4-9,11-12,15H,2-3,10,13-14H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid?
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid has a molecular weight of 552.49 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 170602343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).