ethyl 3-[2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]hexanoate

C33H28F13NO4 — CID 91206830

About ethyl 3-[2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]hexanoate

ethyl 3-[2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]hexanoate (PubChem CID 91206830) has the molecular formula C33H28F13NO4 and a molecular weight of 749.56 g/mol. Its IUPAC name is ethyl 3-[2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]hexanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]hexanoate
• PubChem CID: 91206830
• Molecular Formula: C33H28F13NO4
• Molecular Weight: 749.56 g/mol
• Exact Mass: 749.18
• IUPAC Name: ethyl 3-[2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]hexanoate
• SMILES: CCCC(CC(=O)OCC)CC(NC(=O)c1ccc(F)c(C(F)(F)F)c1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C33H28F13NO4/c1-3-5-17(10-27(48)50-4-2)16-30(19-7-9-26(36)24(14-19)32(42,43)44,20-12-21(34)15-22(13-20)51-33(45,46)29(37)38)47-28(49)18-6-8-25(35)23(11-18)31(39,40)41/h6-9,11-15,17,29H,3-5,10,16H2,1-2H3,(H,47,49)
• InChIKey: LTKBTNCPCUBERN-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.56
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]hexanoate?

The IUPAC name of ethyl 3-[2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]hexanoate (CID 91206830) is ethyl 3-[2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]hexanoate.

What is the SMILES notation for ethyl 3-[2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]hexanoate?

The canonical SMILES for ethyl 3-[2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]hexanoate is CCCC(CC(=O)OCC)CC(NC(=O)c1ccc(F)c(C(F)(F)F)c1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of ethyl 3-[2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]hexanoate?

The InChIKey is LTKBTNCPCUBERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F13NO4/c1-3-5-17(10-27(48)50-4-2)16-30(19-7-9-26(36)24(14-19)32(42,43)44,20-12-21(34)15-22(13-20)51-33(45,46)29(37)38)47-28(49)18-6-8-25(35)23(11-18)31(39,40)41/h6-9,11-15,17,29H,3-5,10,16H2,1-2H3,(H,47,49).

What are the key properties of ethyl 3-[2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]hexanoate?

ethyl 3-[2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]hexanoate has a molecular weight of 749.56 g/mol, XLogP of 9.81, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]hexanoate is sourced from PubChem (CID 91206830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).