2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine

C37H25F8NO — CID 58383525

IUPAC2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2ccc(C#Cc3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)c(F)c2)nc1
InChIInChI=1S/C37H25F8NO/c1-2-3-4-5-23-9-15-34(46-21-23)26-14-13-25(29(38)16-26)12-8-22-6-10-24(11-7-22)27-17-30(39)35(31(40)18-27)37(44,45)47-28-19-32(41)36(43)33(42)20-28/h6-7,9-11,13-21H,2-5H2,1H3
InChIKeyPWHXTMQMGLRRMG-UHFFFAOYSA-N
MW651.60 g/mol
LogP10.51
Rot. Bonds9

About 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine

2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine (PubChem CID 58383525) has the molecular formula C37H25F8NO and a molecular weight of 651.60 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine.

Molecular Properties

Compound Name2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine
PubChem CID58383525
Molecular FormulaC37H25F8NO
Molecular Weight651.60 g/mol
Exact Mass651.18
IUPAC Name2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2ccc(C#Cc3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)c(F)c2)nc1
InChIInChI=1S/C37H25F8NO/c1-2-3-4-5-23-9-15-34(46-21-23)26-14-13-25(29(38)16-26)12-8-22-6-10-24(11-7-22)27-17-30(39)35(31(40)18-27)37(44,45)47-28-19-32(41)36(43)33(42)20-28/h6-7,9-11,13-21H,2-5H2,1H3
InChIKeyPWHXTMQMGLRRMG-UHFFFAOYSA-N
XLogP10.51
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.60
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine?
The IUPAC name of 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine (CID 58383525) is 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine.
What is the SMILES notation for 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine?
The canonical SMILES for 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine is CCCCCc1ccc(-c2ccc(C#Cc3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)cc3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine?
The InChIKey is PWHXTMQMGLRRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25F8NO/c1-2-3-4-5-23-9-15-34(46-21-23)26-14-13-25(29(38)16-26)12-8-22-6-10-24(11-7-22)27-17-30(39)35(31(40)18-27)37(44,45)47-28-19-32(41)36(43)33(42)20-28/h6-7,9-11,13-21H,2-5H2,1H3.
What are the key properties of 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine?
2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine has a molecular weight of 651.60 g/mol, XLogP of 10.51, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine is sourced from PubChem (CID 58383525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).