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

C36H10ClF17N2O8 — CID 20820464

About 4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenyl]-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-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid (PubChem CID 20820464) has the molecular formula C36H10ClF17N2O8 and a molecular weight of 956.90 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-tetrafluorophenyl]-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-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid
• PubChem CID: 20820464
• Molecular Formula: C36H10ClF17N2O8
• Molecular Weight: 956.90 g/mol
• Exact Mass: 955.99
• 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-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid
• SMILES: CNC(=O)c1c(F)c(Oc2c(F)c(F)c(-c3c(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/C36H10ClF17N2O8/c1-3-11(38)10(37)21(48)28(12(3)39)56-34(58)7-9(36(61)62)18(45)27(54)30(20(7)47)64-32-24(51)15(42)5(16(43)25(32)52)4-13(40)22(49)31(23(50)14(4)41)63-29-19(46)6(33(57)55-2)8(35(59)60)17(44)26(29)53/h1-2H3,(H,55,57)(H,56,58)(H,59,60)(H,61,62)
• InChIKey: XNRJNJNRSOTKQS-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.90
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-tetrafluorophenyl]-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-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid (CID 20820464) is 4-[4-[4-[4-carboxy-3-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]-2,5,6-trifluorophenoxy]-2,3,5,6-tetrafluorophenyl]-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-tetrafluorophenyl]-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-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid is CNC(=O)c1c(F)c(Oc2c(F)c(F)c(-c3c(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-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid?

The InChIKey is XNRJNJNRSOTKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H10ClF17N2O8/c1-3-11(38)10(37)21(48)28(12(3)39)56-34(58)7-9(36(61)62)18(45)27(54)30(20(7)47)64-32-24(51)15(42)5(16(43)25(32)52)4-13(40)22(49)31(23(50)14(4)41)63-29-19(46)6(33(57)55-2)8(35(59)60)17(44)26(29)53/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-tetrafluorophenyl]-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-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid has a molecular weight of 956.90 g/mol, XLogP of 10.27, 10 rotatable bonds, 4 hydrogen bond donors, and 6 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-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5-trifluoro-6-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 20820464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).