2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

C33H25F9O2 — CID 123990446

About 2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene

2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (PubChem CID 123990446) has the molecular formula C33H25F9O2 and a molecular weight of 624.54 g/mol. Its IUPAC name is 2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

• Compound Name: 2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
• PubChem CID: 123990446
• Molecular Formula: C33H25F9O2
• Molecular Weight: 624.54 g/mol
• Exact Mass: 624.17
• IUPAC Name: 2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
• SMILES: CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC=CC(F)F)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C33H25F9O2/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-11-24(25(34)14-21)22-15-26(35)31(27(36)16-22)33(41,42)44-23-17-28(37)32(29(38)18-23)43-13-12-30(39)40/h6-18,30H,2-5H2,1H3
• InChIKey: KZGITGPKQQYHKM-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.54
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The IUPAC name of 2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene (CID 123990446) is 2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene.

What is the SMILES notation for 2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The canonical SMILES for 2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC=CC(F)F)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

The InChIKey is KZGITGPKQQYHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F9O2/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-11-24(25(34)14-21)22-15-26(35)31(27(36)16-22)33(41,42)44-23-17-28(37)32(29(38)18-23)43-13-12-30(39)40/h6-18,30H,2-5H2,1H3.

What are the key properties of 2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene?

2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 624.54 g/mol, XLogP of 10.73, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 123990446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).