5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid

C33H24F6N2O9 — CID 59346238

About 5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid

5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid (PubChem CID 59346238) has the molecular formula C33H24F6N2O9 and a molecular weight of 706.55 g/mol. Its IUPAC name is 5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid
• PubChem CID: 59346238
• Molecular Formula: C33H24F6N2O9
• Molecular Weight: 706.55 g/mol
• Exact Mass: 706.14
• IUPAC Name: 5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid
• SMILES: CNC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(c4ccc(O)c(C)c4)(C(F)(F)F)C(F)(F)F)ccc3O)c(C(=O)O)c2)cc1C(=O)O
• InChI: InChI=1S/C33H24F6N2O9/c1-15-11-16(3-9-25(15)42)31(32(34,35)36,33(37,38)39)17-4-10-26(43)24(12-17)41-28(45)21-8-6-19(14-23(21)30(48)49)50-18-5-7-20(27(44)40-2)22(13-18)29(46)47/h3-14,42-43H,1-2H3,(H,40,44)(H,41,45)(H,46,47)(H,48,49)
• InChIKey: QBVBGYALYJJCJM-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 182.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.55
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid?

The IUPAC name of 5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid (CID 59346238) is 5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid.

What is the SMILES notation for 5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid?

The canonical SMILES for 5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(c4ccc(O)c(C)c4)(C(F)(F)F)C(F)(F)F)ccc3O)c(C(=O)O)c2)cc1C(=O)O.

What is the InChIKey of 5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid?

The InChIKey is QBVBGYALYJJCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F6N2O9/c1-15-11-16(3-9-25(15)42)31(32(34,35)36,33(37,38)39)17-4-10-26(43)24(12-17)41-28(45)21-8-6-19(14-23(21)30(48)49)50-18-5-7-20(27(44)40-2)22(13-18)29(46)47/h3-14,42-43H,1-2H3,(H,40,44)(H,41,45)(H,46,47)(H,48,49).

What are the key properties of 5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid?

5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 706.55 g/mol, XLogP of 6.62, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-carboxy-4-[[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 59346238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).