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

C36H26F8N2O — CID 58077378

IUPAC2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-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/C36H26F8N2O/c1-2-3-4-5-21-19-45-35(46-20-21)23-8-6-22(7-9-23)24-14-29(37)28(30(38)15-24)12-13-36(43,44)47-26-10-11-27(31(39)18-26)25-16-32(40)34(42)33(41)17-25/h6-20H,2-5H2,1H3/b13-12+
InChIKeyKPWVOYQSTWYJMV-OUKQBFOZSA-N
MW654.60 g/mol
LogP10.73
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-pentylpyrimidine

2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyrimidine (PubChem CID 58077378) has the molecular formula C36H26F8N2O and a molecular weight of 654.60 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-pentylpyrimidine.

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-pentylpyrimidine
PubChem CID58077378
Molecular FormulaC36H26F8N2O
Molecular Weight654.60 g/mol
Exact Mass654.19
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-pentylpyrimidine
SMILESCCCCCc1cnc(-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/C36H26F8N2O/c1-2-3-4-5-21-19-45-35(46-20-21)23-8-6-22(7-9-23)24-14-29(37)28(30(38)15-24)12-13-36(43,44)47-26-10-11-27(31(39)18-26)25-16-32(40)34(42)33(41)17-25/h6-20H,2-5H2,1H3/b13-12+
InChIKeyKPWVOYQSTWYJMV-OUKQBFOZSA-N
XLogP10.73
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.60
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pentylpyrimidine?
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-pentylpyrimidine (CID 58077378) 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-pentylpyrimidine.
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-pentylpyrimidine?
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-pentylpyrimidine is CCCCCc1cnc(-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-pentylpyrimidine?
The InChIKey is KPWVOYQSTWYJMV-OUKQBFOZSA-N. The full InChI is InChI=1S/C36H26F8N2O/c1-2-3-4-5-21-19-45-35(46-20-21)23-8-6-22(7-9-23)24-14-29(37)28(30(38)15-24)12-13-36(43,44)47-26-10-11-27(31(39)18-26)25-16-32(40)34(42)33(41)17-25/h6-20H,2-5H2,1H3/b13-12+.
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-pentylpyrimidine?
2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]phenyl]-5-pentylpyrimidine has a molecular weight of 654.60 g/mol, XLogP of 10.73, 11 rotatable bonds, 0 hydrogen bond donors, and 3 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-pentylpyrimidine is sourced from PubChem (CID 58077378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).