[4-ethoxy-2-fluoro-3-(trifluoromethyl)phenyl] 2,3-difluoro-4-(2-propyl-3,4-dihydro-2H-pyran-5-yl)benzoate

C24H22F6O4 — CID 118359201

About [4-ethoxy-2-fluoro-3-(trifluoromethyl)phenyl] 2,3-difluoro-4-(2-propyl-3,4-dihydro-2H-pyran-5-yl)benzoate

[4-ethoxy-2-fluoro-3-(trifluoromethyl)phenyl] 2,3-difluoro-4-(2-propyl-3,4-dihydro-2H-pyran-5-yl)benzoate (PubChem CID 118359201) has the molecular formula C24H22F6O4 and a molecular weight of 488.42 g/mol. Its IUPAC name is [4-ethoxy-2-fluoro-3-(trifluoromethyl)phenyl] 2,3-difluoro-4-(2-propyl-3,4-dihydro-2H-pyran-5-yl)benzoate.

Molecular Properties

• Compound Name: [4-ethoxy-2-fluoro-3-(trifluoromethyl)phenyl] 2,3-difluoro-4-(2-propyl-3,4-dihydro-2H-pyran-5-yl)benzoate
• PubChem CID: 118359201
• Molecular Formula: C24H22F6O4
• Molecular Weight: 488.42 g/mol
• Exact Mass: 488.14
• IUPAC Name: [4-ethoxy-2-fluoro-3-(trifluoromethyl)phenyl] 2,3-difluoro-4-(2-propyl-3,4-dihydro-2H-pyran-5-yl)benzoate
• SMILES: CCCC1CCC(c2ccc(C(=O)Oc3ccc(OCC)c(C(F)(F)F)c3F)c(F)c2F)=CO1
• InChI: InChI=1S/C24H22F6O4/c1-3-5-14-7-6-13(12-33-14)15-8-9-16(21(26)20(15)25)23(31)34-18-11-10-17(32-4-2)19(22(18)27)24(28,29)30/h8-12,14H,3-7H2,1-2H3
• InChIKey: DVNQQWOAJILHFY-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.42
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-ethoxy-2-fluoro-3-(trifluoromethyl)phenyl] 2,3-difluoro-4-(2-propyl-3,4-dihydro-2H-pyran-5-yl)benzoate?

The IUPAC name of [4-ethoxy-2-fluoro-3-(trifluoromethyl)phenyl] 2,3-difluoro-4-(2-propyl-3,4-dihydro-2H-pyran-5-yl)benzoate (CID 118359201) is [4-ethoxy-2-fluoro-3-(trifluoromethyl)phenyl] 2,3-difluoro-4-(2-propyl-3,4-dihydro-2H-pyran-5-yl)benzoate.

What is the SMILES notation for [4-ethoxy-2-fluoro-3-(trifluoromethyl)phenyl] 2,3-difluoro-4-(2-propyl-3,4-dihydro-2H-pyran-5-yl)benzoate?

The canonical SMILES for [4-ethoxy-2-fluoro-3-(trifluoromethyl)phenyl] 2,3-difluoro-4-(2-propyl-3,4-dihydro-2H-pyran-5-yl)benzoate is CCCC1CCC(c2ccc(C(=O)Oc3ccc(OCC)c(C(F)(F)F)c3F)c(F)c2F)=CO1.

What is the InChIKey of [4-ethoxy-2-fluoro-3-(trifluoromethyl)phenyl] 2,3-difluoro-4-(2-propyl-3,4-dihydro-2H-pyran-5-yl)benzoate?

The InChIKey is DVNQQWOAJILHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6O4/c1-3-5-14-7-6-13(12-33-14)15-8-9-16(21(26)20(15)25)23(31)34-18-11-10-17(32-4-2)19(22(18)27)24(28,29)30/h8-12,14H,3-7H2,1-2H3.

What are the key properties of [4-ethoxy-2-fluoro-3-(trifluoromethyl)phenyl] 2,3-difluoro-4-(2-propyl-3,4-dihydro-2H-pyran-5-yl)benzoate?

[4-ethoxy-2-fluoro-3-(trifluoromethyl)phenyl] 2,3-difluoro-4-(2-propyl-3,4-dihydro-2H-pyran-5-yl)benzoate has a molecular weight of 488.42 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-ethoxy-2-fluoro-3-(trifluoromethyl)phenyl] 2,3-difluoro-4-(2-propyl-3,4-dihydro-2H-pyran-5-yl)benzoate is sourced from PubChem (CID 118359201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).