2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine

C37H34F7NO — CID 58077443

IUPAC2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(-c3ccc(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C37H34F7NO/c1-2-3-4-5-23-6-8-24(9-7-23)27-12-15-35(45-22-27)26-11-10-25(31(38)18-26)16-17-37(43,44)46-29-13-14-30(32(39)21-29)28-19-33(40)36(42)34(41)20-28/h10-24H,2-9H2,1H3/b17-16+
InChIKeyYBJODKHNPKMKMB-WUKNDPDISA-N
MW641.67 g/mol
LogP11.65
Rot. Bonds11

About 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine

2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine (PubChem CID 58077443) has the molecular formula C37H34F7NO and a molecular weight of 641.67 g/mol. Its IUPAC name is 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine.

Molecular Properties

Compound Name2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
PubChem CID58077443
Molecular FormulaC37H34F7NO
Molecular Weight641.67 g/mol
Exact Mass641.25
IUPAC Name2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(-c3ccc(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C37H34F7NO/c1-2-3-4-5-23-6-8-24(9-7-23)27-12-15-35(45-22-27)26-11-10-25(31(38)18-26)16-17-37(43,44)46-29-13-14-30(32(39)21-29)28-19-33(40)36(42)34(41)20-28/h10-24H,2-9H2,1H3/b17-16+
InChIKeyYBJODKHNPKMKMB-WUKNDPDISA-N
XLogP11.65
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.67
LogP ≤ 511.65
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-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The IUPAC name of 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine (CID 58077443) is 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine.
What is the SMILES notation for 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The canonical SMILES for 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine is CCCCCC1CCC(c2ccc(-c3ccc(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The InChIKey is YBJODKHNPKMKMB-WUKNDPDISA-N. The full InChI is InChI=1S/C37H34F7NO/c1-2-3-4-5-23-6-8-24(9-7-23)27-12-15-35(45-22-27)26-11-10-25(31(38)18-26)16-17-37(43,44)46-29-13-14-30(32(39)21-29)28-19-33(40)36(42)34(41)20-28/h10-24H,2-9H2,1H3/b17-16+.
What are the key properties of 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine has a molecular weight of 641.67 g/mol, XLogP of 11.65, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine is sourced from PubChem (CID 58077443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).