4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid

C36H10ClF17N2O9 — CID 20820463

About 4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid

4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid (PubChem CID 20820463) has the molecular formula C36H10ClF17N2O9 and a molecular weight of 972.90 g/mol. Its IUPAC name is 4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid
• PubChem CID: 20820463
• Molecular Formula: C36H10ClF17N2O9
• Molecular Weight: 972.90 g/mol
• Exact Mass: 971.98
• IUPAC Name: 4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid
• SMILES: CNC(=O)c1c(F)c(Oc2c(F)c(F)c(Oc3c(F)c(F)c(Oc4c(F)c(F)c(C(=O)O)c(C(=O)Nc5c(F)c(C)c(F)c(Cl)c5F)c4F)c(F)c3F)c(F)c2F)c(F)c(F)c1C(=O)O
• InChI: InChI=1S/C36H10ClF17N2O9/c1-3-9(38)8(37)15(44)26(10(3)39)56-34(58)5-7(36(61)62)12(41)17(46)28(14(5)43)64-30-20(49)24(53)32(25(54)21(30)50)65-31-22(51)18(47)29(19(48)23(31)52)63-27-13(42)4(33(57)55-2)6(35(59)60)11(40)16(27)45/h1-2H3,(H,55,57)(H,56,58)(H,59,60)(H,61,62)
• InChIKey: NFDNTSYSRWVKOW-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 160.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.90
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid?

The IUPAC name of 4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid (CID 20820463) is 4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid.

What is the SMILES notation for 4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid?

The canonical SMILES for 4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid is CNC(=O)c1c(F)c(Oc2c(F)c(F)c(Oc3c(F)c(F)c(Oc4c(F)c(F)c(C(=O)O)c(C(=O)Nc5c(F)c(C)c(F)c(Cl)c5F)c4F)c(F)c3F)c(F)c2F)c(F)c(F)c1C(=O)O.

What is the InChIKey of 4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid?

The InChIKey is NFDNTSYSRWVKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H10ClF17N2O9/c1-3-9(38)8(37)15(44)26(10(3)39)56-34(58)5-7(36(61)62)12(41)17(46)28(14(5)43)64-30-20(49)24(53)32(25(54)21(30)50)65-31-22(51)18(47)29(19(48)23(31)52)63-27-13(42)4(33(57)55-2)6(35(59)60)11(40)16(27)45/h1-2H3,(H,55,57)(H,56,58)(H,59,60)(H,61,62).

What are the key properties of 4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid?

4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid has a molecular weight of 972.90 g/mol, XLogP of 10.40, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 20820463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).