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

C36H25F9N2O — CID 58077387

IUPAC2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-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)c(F)c2)nc1
InChIInChI=1S/C36H25F9N2O/c1-2-3-4-5-20-18-46-35(47-19-20)21-6-8-25(28(37)12-21)22-13-29(38)27(30(39)14-22)10-11-36(44,45)48-24-7-9-26(31(40)17-24)23-15-32(41)34(43)33(42)16-23/h6-19H,2-5H2,1H3/b11-10+
InChIKeyCIJDOLUNHPJQMR-ZHACJKMWSA-N
MW672.59 g/mol
LogP10.87
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]-3-fluorophenyl]-5-pentylpyrimidine

2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine (PubChem CID 58077387) has the molecular formula C36H25F9N2O and a molecular weight of 672.59 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]-3-fluorophenyl]-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]-3-fluorophenyl]-5-pentylpyrimidine
PubChem CID58077387
Molecular FormulaC36H25F9N2O
Molecular Weight672.59 g/mol
Exact Mass672.18
IUPAC Name2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-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)c(F)c2)nc1
InChIInChI=1S/C36H25F9N2O/c1-2-3-4-5-20-18-46-35(47-19-20)21-6-8-25(28(37)12-21)22-13-29(38)27(30(39)14-22)10-11-36(44,45)48-24-7-9-26(31(40)17-24)23-15-32(41)34(43)33(42)16-23/h6-19H,2-5H2,1H3/b11-10+
InChIKeyCIJDOLUNHPJQMR-ZHACJKMWSA-N
XLogP10.87
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.59
LogP ≤ 510.87
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]-3-fluorophenyl]-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]-3-fluorophenyl]-5-pentylpyrimidine (CID 58077387) is 2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-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]-3-fluorophenyl]-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]-3-fluorophenyl]-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)c(F)c2)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]-3-fluorophenyl]-5-pentylpyrimidine?
The InChIKey is CIJDOLUNHPJQMR-ZHACJKMWSA-N. The full InChI is InChI=1S/C36H25F9N2O/c1-2-3-4-5-20-18-46-35(47-19-20)21-6-8-25(28(37)12-21)22-13-29(38)27(30(39)14-22)10-11-36(44,45)48-24-7-9-26(31(40)17-24)23-15-32(41)34(43)33(42)16-23/h6-19H,2-5H2,1H3/b11-10+.
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]-3-fluorophenyl]-5-pentylpyrimidine?
2-[4-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine has a molecular weight of 672.59 g/mol, XLogP of 10.87, 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]-3-fluorophenyl]-5-pentylpyrimidine is sourced from PubChem (CID 58077387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).