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

C24H10Cl7F3N2O7 — CID 20820472

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

4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid (PubChem CID 20820472) has the molecular formula C24H10Cl7F3N2O7 and a molecular weight of 743.52 g/mol. Its IUPAC name is 4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid
• PubChem CID: 20820472
• Molecular Formula: C24H10Cl7F3N2O7
• Molecular Weight: 743.52 g/mol
• Exact Mass: 739.83
• IUPAC Name: 4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid
• SMILES: CNC(=O)c1c(Cl)c(Oc2c(Cl)c(Cl)c(C(=O)O)c(C(=O)Nc3c(F)c(C)c(F)c(Cl)c3F)c2Cl)c(Cl)c(Cl)c1C(=O)O
• InChI: InChI=1S/C24H10Cl7F3N2O7/c1-3-15(32)14(31)17(34)18(16(3)33)36-22(38)5-7(24(41)42)9(26)13(30)20(11(5)28)43-19-10(27)4(21(37)35-2)6(23(39)40)8(25)12(19)29/h1-2H3,(H,35,37)(H,36,38)(H,39,40)(H,41,42)
• InChIKey: KIRVYCZUEXGMNO-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 142.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.52
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid?

The IUPAC name of 4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid (CID 20820472) is 4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid.

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

The canonical SMILES for 4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid is CNC(=O)c1c(Cl)c(Oc2c(Cl)c(Cl)c(C(=O)O)c(C(=O)Nc3c(F)c(C)c(F)c(Cl)c3F)c2Cl)c(Cl)c(Cl)c1C(=O)O.

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

The InChIKey is KIRVYCZUEXGMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10Cl7F3N2O7/c1-3-15(32)14(31)17(34)18(16(3)33)36-22(38)5-7(24(41)42)9(26)13(30)20(11(5)28)43-19-10(27)4(21(37)35-2)6(23(39)40)8(25)12(19)29/h1-2H3,(H,35,37)(H,36,38)(H,39,40)(H,41,42).

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

4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid has a molecular weight of 743.52 g/mol, XLogP of 8.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-carboxy-2,3,6-trichloro-5-[(3-chloro-2,4,6-trifluoro-5-methylphenyl)carbamoyl]phenoxy]-2,3,5-trichloro-6-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 20820472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).