2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine

C37H33F8NO — CID 58383277

IUPAC2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(/C=C/c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C37H33F8NO/c1-2-3-4-5-22-6-10-24(11-7-22)25-12-14-27(46-21-25)13-8-23-9-15-29(30(38)16-23)26-17-31(39)35(32(40)18-26)37(44,45)47-28-19-33(41)36(43)34(42)20-28/h8-9,12-22,24H,2-7,10-11H2,1H3/b13-8+
InChIKeyVLMXSMXUFVQZRT-MDWZMJQESA-N
MW659.66 g/mol
LogP11.74
Rot. Bonds11

About 2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine

2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine (PubChem CID 58383277) has the molecular formula C37H33F8NO and a molecular weight of 659.66 g/mol. Its IUPAC name is 2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine.

Molecular Properties

Compound Name2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine
PubChem CID58383277
Molecular FormulaC37H33F8NO
Molecular Weight659.66 g/mol
Exact Mass659.24
IUPAC Name2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(/C=C/c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C37H33F8NO/c1-2-3-4-5-22-6-10-24(11-7-22)25-12-14-27(46-21-25)13-8-23-9-15-29(30(38)16-23)26-17-31(39)35(32(40)18-26)37(44,45)47-28-19-33(41)36(43)34(42)20-28/h8-9,12-22,24H,2-7,10-11H2,1H3/b13-8+
InChIKeyVLMXSMXUFVQZRT-MDWZMJQESA-N
XLogP11.74
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.66
LogP ≤ 511.74
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine?
The IUPAC name of 2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine (CID 58383277) is 2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine.
What is the SMILES notation for 2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine?
The canonical SMILES for 2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine is CCCCCC1CCC(c2ccc(/C=C/c3ccc(-c4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine?
The InChIKey is VLMXSMXUFVQZRT-MDWZMJQESA-N. The full InChI is InChI=1S/C37H33F8NO/c1-2-3-4-5-22-6-10-24(11-7-22)25-12-14-27(46-21-25)13-8-23-9-15-29(30(38)16-23)26-17-31(39)35(32(40)18-26)37(44,45)47-28-19-33(41)36(43)34(42)20-28/h8-9,12-22,24H,2-7,10-11H2,1H3/b13-8+.
What are the key properties of 2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine?
2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine has a molecular weight of 659.66 g/mol, XLogP of 11.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]ethenyl]-5-(4-pentylcyclohexyl)pyridine is sourced from PubChem (CID 58383277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).