2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid

C31H12F14N2O8 — CID 146853873

About 2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid

2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 146853873) has the molecular formula C31H12F14N2O8 and a molecular weight of 806.41 g/mol. Its IUPAC name is 2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
• PubChem CID: 146853873
• Molecular Formula: C31H12F14N2O8
• Molecular Weight: 806.41 g/mol
• Exact Mass: 806.04
• IUPAC Name: 2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
• SMILES: O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)Nc1cc(C(c2ccc(O)c(NC(=O)c3c(F)c(F)c(F)c(F)c3C(=O)O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
• InChI: InChI=1S/C31H12F14N2O8/c32-17-13(15(27(52)53)19(34)23(38)21(17)36)25(50)46-9-5-7(1-3-11(9)48)29(30(40,41)42,31(43,44)45)8-2-4-12(49)10(6-8)47-26(51)14-16(28(54)55)20(35)24(39)22(37)18(14)33/h1-6,48-49H,(H,46,50)(H,47,51)(H,52,53)(H,54,55)
• InChIKey: SJEXLIYXZKOLGL-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 173.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.41
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?

The IUPAC name of 2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid (CID 146853873) is 2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid.

What is the SMILES notation for 2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?

The canonical SMILES for 2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid is O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)Nc1cc(C(c2ccc(O)c(NC(=O)c3c(F)c(F)c(F)c(F)c3C(=O)O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.

What is the InChIKey of 2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?

The InChIKey is SJEXLIYXZKOLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H12F14N2O8/c32-17-13(15(27(52)53)19(34)23(38)21(17)36)25(50)46-9-5-7(1-3-11(9)48)29(30(40,41)42,31(43,44)45)8-2-4-12(49)10(6-8)47-26(51)14-16(28(54)55)20(35)24(39)22(37)18(14)33/h1-6,48-49H,(H,46,50)(H,47,51)(H,52,53)(H,54,55).

What are the key properties of 2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?

2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 806.41 g/mol, XLogP of 7.52, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 146853873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).