2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine

C37H26F9NO — CID 58077379

IUPAC2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(/C=C/C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C37H26F9NO/c1-2-3-4-5-21-6-11-35(47-20-21)23-8-10-26(30(39)15-23)22-7-9-27(29(38)14-22)24-16-31(40)28(32(41)17-24)12-13-37(45,46)48-25-18-33(42)36(44)34(43)19-25/h6-20H,2-5H2,1H3/b13-12+
InChIKeyHUUSJEPQUONPEE-OUKQBFOZSA-N
MW671.60 g/mol
LogP11.47
Rot. Bonds11

About 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine

2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine (PubChem CID 58077379) has the molecular formula C37H26F9NO and a molecular weight of 671.60 g/mol. Its IUPAC name is 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine.

Molecular Properties

Compound Name2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine
PubChem CID58077379
Molecular FormulaC37H26F9NO
Molecular Weight671.60 g/mol
Exact Mass671.19
IUPAC Name2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(/C=C/C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C37H26F9NO/c1-2-3-4-5-21-6-11-35(47-20-21)23-8-10-26(30(39)15-23)22-7-9-27(29(38)14-22)24-16-31(40)28(32(41)17-24)12-13-37(45,46)48-25-18-33(42)36(44)34(43)19-25/h6-20H,2-5H2,1H3/b13-12+
InChIKeyHUUSJEPQUONPEE-OUKQBFOZSA-N
XLogP11.47
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.60
LogP ≤ 511.47
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'}

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CID 46702873

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
The IUPAC name of 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine (CID 58077379) is 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine.
What is the SMILES notation for 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
The canonical SMILES for 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine is CCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(/C=C/C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
The InChIKey is HUUSJEPQUONPEE-OUKQBFOZSA-N. The full InChI is InChI=1S/C37H26F9NO/c1-2-3-4-5-21-6-11-35(47-20-21)23-8-10-26(30(39)15-23)22-7-9-27(29(38)14-22)24-16-31(40)28(32(41)17-24)12-13-37(45,46)48-25-18-33(42)36(44)34(43)19-25/h6-20H,2-5H2,1H3/b13-12+.
What are the key properties of 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine has a molecular weight of 671.60 g/mol, XLogP of 11.47, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine is sourced from PubChem (CID 58077379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).