methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate

C25H18F7NO3 — CID 122443673

About methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate

methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate (PubChem CID 122443673) has the molecular formula C25H18F7NO3 and a molecular weight of 513.41 g/mol. Its IUPAC name is methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate.

Molecular Properties

• Compound Name: methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate
• PubChem CID: 122443673
• Molecular Formula: C25H18F7NO3
• Molecular Weight: 513.41 g/mol
• Exact Mass: 513.12
• IUPAC Name: methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate
• SMILES: COC(=O)c1cc(C)ccc1-c1ccc(C)c(CC(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1
• InChI: InChI=1S/C25H18F7NO3/c1-11-4-7-15(16(8-11)24(35)36-3)13-6-5-12(2)14(9-13)10-17(34)33-23-21(28)19(26)18(25(30,31)32)20(27)22(23)29/h4-9H,10H2,1-3H3,(H,33,34)
• InChIKey: ZGLIVHCTTHPLKY-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.41
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate?

The IUPAC name of methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate (CID 122443673) is methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate.

What is the SMILES notation for methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate?

The canonical SMILES for methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate is COC(=O)c1cc(C)ccc1-c1ccc(C)c(CC(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1.

What is the InChIKey of methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate?

The InChIKey is ZGLIVHCTTHPLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F7NO3/c1-11-4-7-15(16(8-11)24(35)36-3)13-6-5-12(2)14(9-13)10-17(34)33-23-21(28)19(26)18(25(30,31)32)20(27)22(23)29/h4-9H,10H2,1-3H3,(H,33,34).

What are the key properties of methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate?

methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate has a molecular weight of 513.41 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate is sourced from PubChem (CID 122443673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).