2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane

C32H30F8O3 — CID 123940415

About 2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane

2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane (PubChem CID 123940415) has the molecular formula C32H30F8O3 and a molecular weight of 614.57 g/mol. Its IUPAC name is 2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane
• PubChem CID: 123940415
• Molecular Formula: C32H30F8O3
• Molecular Weight: 614.57 g/mol
• Exact Mass: 614.21
• IUPAC Name: 2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane
• SMILES: CCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC=CC(F)F)c(F)c4)c(F)c3)cc2)OC1
• InChI: InChI=1S/C32H30F8O3/c1-2-3-4-5-19-6-11-28(42-18-19)21-9-7-20(8-10-21)22-14-24(33)30(25(34)15-22)32(39,40)43-23-16-26(35)31(27(36)17-23)41-13-12-29(37)38/h7-10,12-17,19,28-29H,2-6,11,18H2,1H3
• InChIKey: GNAJBBOLSDTEQH-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.57
LogP ≤ 5	10.24
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane?

The IUPAC name of 2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane (CID 123940415) is 2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane.

What is the SMILES notation for 2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane?

The canonical SMILES for 2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane is CCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC=CC(F)F)c(F)c4)c(F)c3)cc2)OC1.

What is the InChIKey of 2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane?

The InChIKey is GNAJBBOLSDTEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F8O3/c1-2-3-4-5-19-6-11-28(42-18-19)21-9-7-20(8-10-21)22-14-24(33)30(25(34)15-22)32(39,40)43-23-16-26(35)31(27(36)17-23)41-13-12-29(37)38/h7-10,12-17,19,28-29H,2-6,11,18H2,1H3.

What are the key properties of 2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane?

2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane has a molecular weight of 614.57 g/mol, XLogP of 10.24, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane is sourced from PubChem (CID 123940415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).