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

C37H33F8NO — CID 58077524

IUPAC2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(/C=C/C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C37H33F8NO/c1-2-3-4-5-22-6-8-23(9-7-22)25-11-13-35(46-21-25)24-10-12-28(30(38)16-24)26-17-31(39)29(32(40)18-26)14-15-37(44,45)47-27-19-33(41)36(43)34(42)20-27/h10-23H,2-9H2,1H3/b15-14+
InChIKeyGIXOOPSXIKPDGY-CCEZHUSRSA-N
MW659.66 g/mol
LogP11.79
Rot. Bonds11

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

2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine (PubChem CID 58077524) has the molecular formula C37H33F8NO and a molecular weight of 659.66 g/mol. Its IUPAC name is 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine.

Molecular Properties

Compound Name2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
PubChem CID58077524
Molecular FormulaC37H33F8NO
Molecular Weight659.66 g/mol
Exact Mass659.24
IUPAC Name2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(/C=C/C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C37H33F8NO/c1-2-3-4-5-22-6-8-23(9-7-22)25-11-13-35(46-21-25)24-10-12-28(30(38)16-24)26-17-31(39)29(32(40)18-26)14-15-37(44,45)47-27-19-33(41)36(43)34(42)20-27/h10-23H,2-9H2,1H3/b15-14+
InChIKeyGIXOOPSXIKPDGY-CCEZHUSRSA-N
XLogP11.79
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 ≤ 511.79
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-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The IUPAC name of 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine (CID 58077524) is 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine.
What is the SMILES notation for 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The canonical SMILES for 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine 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)nc2)CC1.
What is the InChIKey of 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The InChIKey is GIXOOPSXIKPDGY-CCEZHUSRSA-N. The full InChI is InChI=1S/C37H33F8NO/c1-2-3-4-5-22-6-8-23(9-7-22)25-11-13-35(46-21-25)24-10-12-28(30(38)16-24)26-17-31(39)29(32(40)18-26)14-15-37(44,45)47-27-19-33(41)36(43)34(42)20-27/h10-23H,2-9H2,1H3/b15-14+.
What are the key properties of 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine has a molecular weight of 659.66 g/mol, XLogP of 11.79, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine is sourced from PubChem (CID 58077524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).