5-[4-(1,2-difluoro-2-prop-2-enoxyethenyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-1,3-difluorobenzene

C30H15F11O — CID 123586318

About 5-[4-(1,2-difluoro-2-prop-2-enoxyethenyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-1,3-difluorobenzene

5-[4-(1,2-difluoro-2-prop-2-enoxyethenyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-1,3-difluorobenzene (PubChem CID 123586318) has the molecular formula C30H15F11O and a molecular weight of 600.43 g/mol. Its IUPAC name is 5-[4-(1,2-difluoro-2-prop-2-enoxyethenyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[4-(1,2-difluoro-2-prop-2-enoxyethenyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-1,3-difluorobenzene
• PubChem CID: 123586318
• Molecular Formula: C30H15F11O
• Molecular Weight: 600.43 g/mol
• Exact Mass: 600.09
• IUPAC Name: 5-[4-(1,2-difluoro-2-prop-2-enoxyethenyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-1,3-difluorobenzene
• SMILES: C=CCOC(F)=C(F)c1ccc(-c2cc(F)c(-c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C30H15F11O/c1-2-7-42-29(38)28(37)15-4-6-19(21(32)9-15)16-10-22(33)26(23(34)11-16)14-3-5-18(20(31)8-14)17-12-24(35)27(25(36)13-17)30(39,40)41/h2-6,8-13H,1,7H2
• InChIKey: JZXSPGMRUBJRTM-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.43
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 5-[4-(1,2-difluoro-2-prop-2-enoxyethenyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-1,3-difluorobenzene?

The IUPAC name of 5-[4-(1,2-difluoro-2-prop-2-enoxyethenyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-1,3-difluorobenzene (CID 123586318) is 5-[4-(1,2-difluoro-2-prop-2-enoxyethenyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-[4-(1,2-difluoro-2-prop-2-enoxyethenyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-1,3-difluorobenzene?

The canonical SMILES for 5-[4-(1,2-difluoro-2-prop-2-enoxyethenyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-1,3-difluorobenzene is C=CCOC(F)=C(F)c1ccc(-c2cc(F)c(-c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 5-[4-(1,2-difluoro-2-prop-2-enoxyethenyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-1,3-difluorobenzene?

The InChIKey is JZXSPGMRUBJRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F11O/c1-2-7-42-29(38)28(37)15-4-6-19(21(32)9-15)16-10-22(33)26(23(34)11-16)14-3-5-18(20(31)8-14)17-12-24(35)27(25(36)13-17)30(39,40)41/h2-6,8-13H,1,7H2.

What are the key properties of 5-[4-(1,2-difluoro-2-prop-2-enoxyethenyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-1,3-difluorobenzene?

5-[4-(1,2-difluoro-2-prop-2-enoxyethenyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-1,3-difluorobenzene has a molecular weight of 600.43 g/mol, XLogP of 10.31, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,2-difluoro-2-prop-2-enoxyethenyl)-2-fluorophenyl]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 123586318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).