2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine

C26H27FN2O — CID 70128950

IUPAC2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine
SMILESC=CCOc1cnc(-c2ccc(-c3ccc(C=CCCCC(C)F)cc3)cc2)cn1
InChIInChI=1S/C26H27FN2O/c1-3-17-30-26-19-28-25(18-29-26)24-15-13-23(14-16-24)22-11-9-21(10-12-22)8-6-4-5-7-20(2)27/h3,6,8-16,18-20H,1,4-5,7,17H2,2H3
InChIKeyFCPLMILZJYKSSA-UHFFFAOYSA-N
MW402.51 g/mol
LogP6.92
Rot. Bonds10

About 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine

2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine (PubChem CID 70128950) has the molecular formula C26H27FN2O and a molecular weight of 402.51 g/mol. Its IUPAC name is 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine.

Molecular Properties

Compound Name2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine
PubChem CID70128950
Molecular FormulaC26H27FN2O
Molecular Weight402.51 g/mol
Exact Mass402.21
IUPAC Name2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine
SMILESC=CCOc1cnc(-c2ccc(-c3ccc(C=CCCCC(C)F)cc3)cc2)cn1
InChIInChI=1S/C26H27FN2O/c1-3-17-30-26-19-28-25(18-29-26)24-15-13-23(14-16-24)22-11-9-21(10-12-22)8-6-4-5-7-20(2)27/h3,6,8-16,18-20H,1,4-5,7,17H2,2H3
InChIKeyFCPLMILZJYKSSA-UHFFFAOYSA-N
XLogP6.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine
CID 70129649
3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline
CID 70126664
2-(6-fluorohept-1-enyl)-5-(4-prop-2-enoxyphenyl)pyrazine
CID 70127599
2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine
CID 70127597
5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70127662
5-[4-[(E)-6-fluorohept-1-enyl]phenyl]-2-prop-2-enylpyridine
CID 70128764
3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine
CID 70127876
2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine
CID 70128519
(E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263832
(E)-7-[3-fluoro-4-(6-prop-2-enoxy-3-pyridinyl)phenyl]hept-6-en-2-ol
CID 70313141
2-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-prop-2-enylquinoline
CID 70127709
7-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol
CID 70262934

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine?
The IUPAC name of 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine (CID 70128950) is 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine.
What is the SMILES notation for 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine?
The canonical SMILES for 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine is C=CCOc1cnc(-c2ccc(-c3ccc(C=CCCCC(C)F)cc3)cc2)cn1.
What is the InChIKey of 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine?
The InChIKey is FCPLMILZJYKSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O/c1-3-17-30-26-19-28-25(18-29-26)24-15-13-23(14-16-24)22-11-9-21(10-12-22)8-6-4-5-7-20(2)27/h3,6,8-16,18-20H,1,4-5,7,17H2,2H3.
What are the key properties of 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine?
2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine has a molecular weight of 402.51 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine is sourced from PubChem (CID 70128950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).