2-[4-[3,5-bis[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C54H24F9N3O15 — CID 175974088

About 2-[4-[3,5-bis[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-[3,5-bis[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 175974088) has the molecular formula C54H24F9N3O15 and a molecular weight of 1125.77 g/mol. Its IUPAC name is 2-[4-[3,5-bis[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[3,5-bis[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 175974088
• Molecular Formula: C54H24F9N3O15
• Molecular Weight: 1125.77 g/mol
• Exact Mass: 1125.11
• IUPAC Name: 2-[4-[3,5-bis[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3cc(Oc4ccc(N5C(=O)c6ccc(C(=O)O)cc6C5=O)cc4C(F)(F)F)cc(Oc4ccc(N5C(=O)c6ccc(C(=O)O)cc6C5=O)cc4C(F)(F)F)c3)c(C(F)(F)F)c1)C2=O
• InChI: InChI=1S/C54H24F9N3O15/c55-52(56,57)37-16-25(64-43(67)31-7-1-22(49(73)74)13-34(31)46(64)70)4-10-40(37)79-28-19-29(80-41-11-5-26(17-38(41)53(58,59)60)65-44(68)32-8-2-23(50(75)76)14-35(32)47(65)71)21-30(20-28)81-42-12-6-27(18-39(42)54(61,62)63)66-45(69)33-9-3-24(51(77)78)15-36(33)48(66)72/h1-21H,(H,73,74)(H,75,76)(H,77,78)
• InChIKey: UWAMDQBZGFMERQ-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 251.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.77
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide_misc(2)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[4-[3,5-bis[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 175974088) is 2-[4-[3,5-bis[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[4-[3,5-bis[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[4-[3,5-bis[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3cc(Oc4ccc(N5C(=O)c6ccc(C(=O)O)cc6C5=O)cc4C(F)(F)F)cc(Oc4ccc(N5C(=O)c6ccc(C(=O)O)cc6C5=O)cc4C(F)(F)F)c3)c(C(F)(F)F)c1)C2=O.

What is the InChIKey of 2-[4-[3,5-bis[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is UWAMDQBZGFMERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H24F9N3O15/c55-52(56,57)37-16-25(64-43(67)31-7-1-22(49(73)74)13-34(31)46(64)70)4-10-40(37)79-28-19-29(80-41-11-5-26(17-38(41)53(58,59)60)65-44(68)32-8-2-23(50(75)76)14-35(32)47(65)71)21-30(20-28)81-42-12-6-27(18-39(42)54(61,62)63)66-45(69)33-9-3-24(51(77)78)15-36(33)48(66)72/h1-21H,(H,73,74)(H,75,76)(H,77,78).

What are the key properties of 2-[4-[3,5-bis[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[4-[3,5-bis[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 1125.77 g/mol, XLogP of 11.62, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,5-bis[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 175974088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).