2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyridine

C37H27F8NO — CID 58077400

IUPAC2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2ccc(-c3cc(F)c(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C37H27F8NO/c1-2-3-4-5-22-6-13-35(46-21-22)24-9-7-23(8-10-24)25-16-30(38)29(31(39)17-25)14-15-37(44,45)47-27-11-12-28(32(40)20-27)26-18-33(41)36(43)34(42)19-26/h6-21H,2-5H2,1H3/b15-14+
InChIKeySJVUAVJMGNUSBJ-CCEZHUSRSA-N
MW653.61 g/mol
LogP11.33
Rot. Bonds11

About 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyridine

2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyridine (PubChem CID 58077400) has the molecular formula C37H27F8NO and a molecular weight of 653.61 g/mol. Its IUPAC name is 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyridine.

Molecular Properties

Compound Name2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyridine
PubChem CID58077400
Molecular FormulaC37H27F8NO
Molecular Weight653.61 g/mol
Exact Mass653.20
IUPAC Name2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyridine
SMILESCCCCCc1ccc(-c2ccc(-c3cc(F)c(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C37H27F8NO/c1-2-3-4-5-22-6-13-35(46-21-22)24-9-7-23(8-10-24)25-16-30(38)29(31(39)17-25)14-15-37(44,45)47-27-11-12-28(32(40)20-27)26-18-33(41)36(43)34(42)19-26/h6-21H,2-5H2,1H3/b15-14+
InChIKeySJVUAVJMGNUSBJ-CCEZHUSRSA-N
XLogP11.33
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.61
LogP ≤ 511.33
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-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyridine?
The IUPAC name of 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyridine (CID 58077400) is 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyridine.
What is the SMILES notation for 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyridine?
The canonical SMILES for 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyridine is CCCCCc1ccc(-c2ccc(-c3cc(F)c(/C=C/C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)cc2)nc1.
What is the InChIKey of 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyridine?
The InChIKey is SJVUAVJMGNUSBJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C37H27F8NO/c1-2-3-4-5-22-6-13-35(46-21-22)24-9-7-23(8-10-24)25-16-30(38)29(31(39)17-25)14-15-37(44,45)47-27-11-12-28(32(40)20-27)26-18-33(41)36(43)34(42)19-26/h6-21H,2-5H2,1H3/b15-14+.
What are the key properties of 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyridine?
2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyridine has a molecular weight of 653.61 g/mol, XLogP of 11.33, 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-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyridine is sourced from PubChem (CID 58077400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).