5-[4,6-bis(2-acetyl-3-hydroxyphenoxy)-3-(2-carboxy-4-oxochromen-5-yl)oxy-2,5-difluorohexoxy]-4-oxochromene-2-carboxylic acid

C42H32F2O16 — CID 66605356

About 5-[4,6-bis(2-acetyl-3-hydroxyphenoxy)-3-(2-carboxy-4-oxochromen-5-yl)oxy-2,5-difluorohexoxy]-4-oxochromene-2-carboxylic acid

5-[4,6-bis(2-acetyl-3-hydroxyphenoxy)-3-(2-carboxy-4-oxochromen-5-yl)oxy-2,5-difluorohexoxy]-4-oxochromene-2-carboxylic acid (PubChem CID 66605356) has the molecular formula C42H32F2O16 and a molecular weight of 830.70 g/mol. Its IUPAC name is 5-[4,6-bis(2-acetyl-3-hydroxyphenoxy)-3-(2-carboxy-4-oxochromen-5-yl)oxy-2,5-difluorohexoxy]-4-oxochromene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4,6-bis(2-acetyl-3-hydroxyphenoxy)-3-(2-carboxy-4-oxochromen-5-yl)oxy-2,5-difluorohexoxy]-4-oxochromene-2-carboxylic acid
• PubChem CID: 66605356
• Molecular Formula: C42H32F2O16
• Molecular Weight: 830.70 g/mol
• Exact Mass: 830.17
• IUPAC Name: 5-[4,6-bis(2-acetyl-3-hydroxyphenoxy)-3-(2-carboxy-4-oxochromen-5-yl)oxy-2,5-difluorohexoxy]-4-oxochromene-2-carboxylic acid
• SMILES: CC(=O)c1c(O)cccc1OCC(F)C(Oc1cccc(O)c1C(C)=O)C(Oc1cccc2oc(C(=O)O)cc(=O)c12)C(F)COc1cccc2oc(C(=O)O)cc(=O)c12
• InChI: InChI=1S/C42H32F2O16/c1-19(45)35-23(47)7-3-9-27(35)55-17-21(43)39(59-29-11-4-8-24(48)36(29)20(2)46)40(60-32-14-6-13-31-38(32)26(50)16-34(58-31)42(53)54)22(44)18-56-28-10-5-12-30-37(28)25(49)15-33(57-30)41(51)52/h3-16,21-22,39-40,47-48H,17-18H2,1-2H3,(H,51,52)(H,53,54)
• InChIKey: VDAVUOPDJBOUHK-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 246.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.70
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(2-acetyl-3-hydroxyphenoxy)-3-(2-carboxy-4-oxochromen-5-yl)oxy-2,5-difluorohexoxy]-4-oxochromene-2-carboxylic acid?

The IUPAC name of 5-[4,6-bis(2-acetyl-3-hydroxyphenoxy)-3-(2-carboxy-4-oxochromen-5-yl)oxy-2,5-difluorohexoxy]-4-oxochromene-2-carboxylic acid (CID 66605356) is 5-[4,6-bis(2-acetyl-3-hydroxyphenoxy)-3-(2-carboxy-4-oxochromen-5-yl)oxy-2,5-difluorohexoxy]-4-oxochromene-2-carboxylic acid.

What is the SMILES notation for 5-[4,6-bis(2-acetyl-3-hydroxyphenoxy)-3-(2-carboxy-4-oxochromen-5-yl)oxy-2,5-difluorohexoxy]-4-oxochromene-2-carboxylic acid?

The canonical SMILES for 5-[4,6-bis(2-acetyl-3-hydroxyphenoxy)-3-(2-carboxy-4-oxochromen-5-yl)oxy-2,5-difluorohexoxy]-4-oxochromene-2-carboxylic acid is CC(=O)c1c(O)cccc1OCC(F)C(Oc1cccc(O)c1C(C)=O)C(Oc1cccc2oc(C(=O)O)cc(=O)c12)C(F)COc1cccc2oc(C(=O)O)cc(=O)c12.

What is the InChIKey of 5-[4,6-bis(2-acetyl-3-hydroxyphenoxy)-3-(2-carboxy-4-oxochromen-5-yl)oxy-2,5-difluorohexoxy]-4-oxochromene-2-carboxylic acid?

The InChIKey is VDAVUOPDJBOUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32F2O16/c1-19(45)35-23(47)7-3-9-27(35)55-17-21(43)39(59-29-11-4-8-24(48)36(29)20(2)46)40(60-32-14-6-13-31-38(32)26(50)16-34(58-31)42(53)54)22(44)18-56-28-10-5-12-30-37(28)25(49)15-33(57-30)41(51)52/h3-16,21-22,39-40,47-48H,17-18H2,1-2H3,(H,51,52)(H,53,54).

What are the key properties of 5-[4,6-bis(2-acetyl-3-hydroxyphenoxy)-3-(2-carboxy-4-oxochromen-5-yl)oxy-2,5-difluorohexoxy]-4-oxochromene-2-carboxylic acid?

5-[4,6-bis(2-acetyl-3-hydroxyphenoxy)-3-(2-carboxy-4-oxochromen-5-yl)oxy-2,5-difluorohexoxy]-4-oxochromene-2-carboxylic acid has a molecular weight of 830.70 g/mol, XLogP of 6.14, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4,6-bis(2-acetyl-3-hydroxyphenoxy)-3-(2-carboxy-4-oxochromen-5-yl)oxy-2,5-difluorohexoxy]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 66605356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).