2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene

C36H20F10O2 — CID 134376199

About 2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene

2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene (PubChem CID 134376199) has the molecular formula C36H20F10O2 and a molecular weight of 674.53 g/mol. Its IUPAC name is 2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
• PubChem CID: 134376199
• Molecular Formula: C36H20F10O2
• Molecular Weight: 674.53 g/mol
• Exact Mass: 674.13
• IUPAC Name: 2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
• SMILES: Cc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(C)c(C#Cc5cc(F)c(OC(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C36H20F10O2/c1-18-3-6-21(7-4-18)22-8-10-26(27(37)14-22)23-15-29(39)33(30(40)16-23)36(45,46)48-24-11-19(2)25(28(38)17-24)9-5-20-12-31(41)34(32(42)13-20)47-35(43)44/h3-4,6-8,10-17,35H,1-2H3
• InChIKey: RYYUSCKKIYPJDV-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.53
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene?

The IUPAC name of 2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene (CID 134376199) is 2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene.

What is the SMILES notation for 2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene?

The canonical SMILES for 2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene is Cc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(C)c(C#Cc5cc(F)c(OC(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene?

The InChIKey is RYYUSCKKIYPJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20F10O2/c1-18-3-6-21(7-4-18)22-8-10-26(27(37)14-22)23-15-29(39)33(30(40)16-23)36(45,46)48-24-11-19(2)25(28(38)17-24)9-5-20-12-31(41)34(32(42)13-20)47-35(43)44/h3-4,6-8,10-17,35H,1-2H3.

What are the key properties of 2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene?

2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene has a molecular weight of 674.53 g/mol, XLogP of 10.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene is sourced from PubChem (CID 134376199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).