1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene

C28H16F10O — CID 118603358

About 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene

1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene (PubChem CID 118603358) has the molecular formula C28H16F10O and a molecular weight of 558.42 g/mol. Its IUPAC name is 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene.

Molecular Properties

• Compound Name: 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene
• PubChem CID: 118603358
• Molecular Formula: C28H16F10O
• Molecular Weight: 558.42 g/mol
• Exact Mass: 558.10
• IUPAC Name: 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene
• SMILES: CCCc1ccc(-c2cc(F)c(OC(F)(F)c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1F
• InChI: InChI=1S/C28H16F10O/c1-2-3-13-4-6-18(25(35)24(13)34)15-10-22(32)27(23(33)11-15)39-28(37,38)16-5-7-17(19(29)12-16)14-8-20(30)26(36)21(31)9-14/h4-12H,2-3H2,1H3
• InChIKey: BYGIYOQFAWOJIW-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.42
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene?

The IUPAC name of 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene (CID 118603358) is 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene.

What is the SMILES notation for 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene?

The canonical SMILES for 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene is CCCc1ccc(-c2cc(F)c(OC(F)(F)c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1F.

What is the InChIKey of 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene?

The InChIKey is BYGIYOQFAWOJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F10O/c1-2-3-13-4-6-18(25(35)24(13)34)15-10-22(32)27(23(33)11-15)39-28(37,38)16-5-7-17(19(29)12-16)14-8-20(30)26(36)21(31)9-14/h4-12H,2-3H2,1H3.

What are the key properties of 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene?

1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene has a molecular weight of 558.42 g/mol, XLogP of 9.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene is sourced from PubChem (CID 118603358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).