2-[3-[3-[2-[2-carboxy-4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxyethoxy]-3-oxopropanoyl]oxypropanoyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

C45H24F12O17 — CID 59558964

About 2-[3-[3-[2-[2-carboxy-4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxyethoxy]-3-oxopropanoyl]oxypropanoyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

2-[3-[3-[2-[2-carboxy-4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxyethoxy]-3-oxopropanoyl]oxypropanoyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid (PubChem CID 59558964) has the molecular formula C45H24F12O17 and a molecular weight of 1064.65 g/mol. Its IUPAC name is 2-[3-[3-[2-[2-carboxy-4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxyethoxy]-3-oxopropanoyl]oxypropanoyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[2-[2-carboxy-4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxyethoxy]-3-oxopropanoyl]oxypropanoyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
• PubChem CID: 59558964
• Molecular Formula: C45H24F12O17
• Molecular Weight: 1064.65 g/mol
• Exact Mass: 1064.08
• IUPAC Name: 2-[3-[3-[2-[2-carboxy-4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxyethoxy]-3-oxopropanoyl]oxypropanoyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
• SMILES: O=C(CC(=O)OCCC(=O)c1ccc(C(c2ccc3c(c2)C(=O)OC3=O)(C(F)(F)F)C(F)(F)F)cc1C(=O)O)OCCOC(=O)c1ccc(C(c2ccc3c(c2)C(=O)OC3=O)(C(F)(F)F)C(F)(F)F)cc1C(=O)O
• InChI: InChI=1S/C45H24F12O17/c46-42(47,48)40(43(49,50)51,20-3-7-24-28(15-20)38(68)73-36(24)66)18-1-5-22(26(13-18)33(61)62)30(58)9-10-70-31(59)17-32(60)71-11-12-72-35(65)23-6-2-19(14-27(23)34(63)64)41(44(52,53)54,45(55,56)57)21-4-8-25-29(16-21)39(69)74-37(25)67/h1-8,13-16H,9-12,17H2,(H,61,62)(H,63,64)
• InChIKey: IFSDTEDSDOGQEN-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 257.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.65
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-[2-carboxy-4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxyethoxy]-3-oxopropanoyl]oxypropanoyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?

The IUPAC name of 2-[3-[3-[2-[2-carboxy-4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxyethoxy]-3-oxopropanoyl]oxypropanoyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid (CID 59558964) is 2-[3-[3-[2-[2-carboxy-4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxyethoxy]-3-oxopropanoyl]oxypropanoyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid.

What is the SMILES notation for 2-[3-[3-[2-[2-carboxy-4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxyethoxy]-3-oxopropanoyl]oxypropanoyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?

The canonical SMILES for 2-[3-[3-[2-[2-carboxy-4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxyethoxy]-3-oxopropanoyl]oxypropanoyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid is O=C(CC(=O)OCCC(=O)c1ccc(C(c2ccc3c(c2)C(=O)OC3=O)(C(F)(F)F)C(F)(F)F)cc1C(=O)O)OCCOC(=O)c1ccc(C(c2ccc3c(c2)C(=O)OC3=O)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.

What is the InChIKey of 2-[3-[3-[2-[2-carboxy-4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxyethoxy]-3-oxopropanoyl]oxypropanoyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?

The InChIKey is IFSDTEDSDOGQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24F12O17/c46-42(47,48)40(43(49,50)51,20-3-7-24-28(15-20)38(68)73-36(24)66)18-1-5-22(26(13-18)33(61)62)30(58)9-10-70-31(59)17-32(60)71-11-12-72-35(65)23-6-2-19(14-27(23)34(63)64)41(44(52,53)54,45(55,56)57)21-4-8-25-29(16-21)39(69)74-37(25)67/h1-8,13-16H,9-12,17H2,(H,61,62)(H,63,64).

What are the key properties of 2-[3-[3-[2-[2-carboxy-4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxyethoxy]-3-oxopropanoyl]oxypropanoyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid?

2-[3-[3-[2-[2-carboxy-4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxyethoxy]-3-oxopropanoyl]oxypropanoyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid has a molecular weight of 1064.65 g/mol, XLogP of 7.43, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-[2-carboxy-4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl]oxyethoxy]-3-oxopropanoyl]oxypropanoyl]-5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid is sourced from PubChem (CID 59558964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).