2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene

C37H26F8O — CID 134371231

About 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene

2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene (PubChem CID 134371231) has the molecular formula C37H26F8O and a molecular weight of 638.60 g/mol. Its IUPAC name is 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene
• PubChem CID: 134371231
• Molecular Formula: C37H26F8O
• Molecular Weight: 638.60 g/mol
• Exact Mass: 638.19
• IUPAC Name: 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene
• SMILES: CCCCCc1ccc2cc(-c3cc(C)c(C#Cc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)ccc2c1
• InChI: InChI=1S/C37H26F8O/c1-3-4-5-6-22-7-9-25-17-26(11-10-24(25)14-22)27-13-21(2)29(30(38)18-27)12-8-23-15-31(39)35(32(40)16-23)37(44,45)46-28-19-33(41)36(43)34(42)20-28/h7,9-11,13-20H,3-6H2,1-2H3
• InChIKey: WNLMEBMJSQHINB-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.60
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene?

The IUPAC name of 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene (CID 134371231) is 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene.

What is the SMILES notation for 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene?

The canonical SMILES for 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene is CCCCCc1ccc2cc(-c3cc(C)c(C#Cc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)ccc2c1.

What is the InChIKey of 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene?

The InChIKey is WNLMEBMJSQHINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F8O/c1-3-4-5-6-22-7-9-25-17-26(11-10-24(25)14-22)27-13-21(2)29(30(38)18-27)12-8-23-15-31(39)35(32(40)16-23)37(44,45)46-28-19-33(41)36(43)34(42)20-28/h7,9-11,13-20H,3-6H2,1-2H3.

What are the key properties of 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene?

2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene has a molecular weight of 638.60 g/mol, XLogP of 10.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluoro-5-methylphenyl]-6-pentylnaphthalene is sourced from PubChem (CID 134371231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).