1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene

C33H29F9O3 — CID 123422903

About 1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene

1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene (PubChem CID 123422903) has the molecular formula C33H29F9O3 and a molecular weight of 644.57 g/mol. Its IUPAC name is 1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene.

Molecular Properties

• Compound Name: 1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene
• PubChem CID: 123422903
• Molecular Formula: C33H29F9O3
• Molecular Weight: 644.57 g/mol
• Exact Mass: 644.20
• IUPAC Name: 1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene
• SMILES: CC=CCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(C(F)(F)Oc4ccc(OC=C(F)F)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C33H29F9O3/c1-2-3-4-5-20-6-9-22(10-7-20)32(39,40)44-23-11-13-25(27(34)17-23)21-8-14-26(28(35)16-21)33(41,42)45-24-12-15-30(29(36)18-24)43-19-31(37)38/h2-3,8,11-20,22H,4-7,9-10H2,1H3
• InChIKey: MKFYFUFTSSZJGA-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.57
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene?

The IUPAC name of 1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene (CID 123422903) is 1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene.

What is the SMILES notation for 1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene?

The canonical SMILES for 1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene is CC=CCCC1CCC(C(F)(F)Oc2ccc(-c3ccc(C(F)(F)Oc4ccc(OC=C(F)F)c(F)c4)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene?

The InChIKey is MKFYFUFTSSZJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F9O3/c1-2-3-4-5-20-6-9-22(10-7-20)32(39,40)44-23-11-13-25(27(34)17-23)21-8-14-26(28(35)16-21)33(41,42)45-24-12-15-30(29(36)18-24)43-19-31(37)38/h2-3,8,11-20,22H,4-7,9-10H2,1H3.

What are the key properties of 1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene?

1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene has a molecular weight of 644.57 g/mol, XLogP of 11.15, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene is sourced from PubChem (CID 123422903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).