5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-3,5-difluorophenyl]-1,3-difluorobenzene

C31H18F10O — CID 137445755

About 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-3,5-difluorophenyl]-1,3-difluorobenzene

5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-3,5-difluorophenyl]-1,3-difluorobenzene (PubChem CID 137445755) has the molecular formula C31H18F10O and a molecular weight of 596.46 g/mol. Its IUPAC name is 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-3,5-difluorophenyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-3,5-difluorophenyl]-1,3-difluorobenzene
• PubChem CID: 137445755
• Molecular Formula: C31H18F10O
• Molecular Weight: 596.46 g/mol
• Exact Mass: 596.12
• IUPAC Name: 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-3,5-difluorophenyl]-1,3-difluorobenzene
• SMILES: C=CCCc1ccc(C#Cc2cc(F)c(-c3cc(F)c(C(F)(F)OC4=CC(F)C(F)C(F)=C4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C31H18F10O/c1-2-3-4-16-5-7-18(21(32)9-16)8-6-17-10-22(33)28(23(34)11-17)19-12-24(35)29(25(36)13-19)31(40,41)42-20-14-26(37)30(39)27(38)15-20/h2,5,7,9-15,26,30H,1,3-4H2
• InChIKey: FOTUWNFISURRRJ-UHFFFAOYSA-N
• XLogP: 9.06
• 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	596.46
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

The IUPAC name of 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-3,5-difluorophenyl]-1,3-difluorobenzene (CID 137445755) is 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-3,5-difluorophenyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

The canonical SMILES for 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-3,5-difluorophenyl]-1,3-difluorobenzene is C=CCCc1ccc(C#Cc2cc(F)c(-c3cc(F)c(C(F)(F)OC4=CC(F)C(F)C(F)=C4)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

The InChIKey is FOTUWNFISURRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F10O/c1-2-3-4-16-5-7-18(21(32)9-16)8-6-17-10-22(33)28(23(34)11-17)19-12-24(35)29(25(36)13-19)31(40,41)42-20-14-26(37)30(39)27(38)15-20/h2,5,7,9-15,26,30H,1,3-4H2.

What are the key properties of 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-3,5-difluorophenyl]-1,3-difluorobenzene has a molecular weight of 596.46 g/mol, XLogP of 9.06, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[4-[difluoro-(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)oxymethyl]-3,5-difluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 137445755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).