2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine

C20H23FN2O — CID 70127597

IUPAC2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine
SMILESC=CCOc1ccc(-c2cnc(/C=C/CCCC(C)F)cn2)cc1
InChIInChI=1S/C20H23FN2O/c1-3-13-24-19-11-9-17(10-12-19)20-15-22-18(14-23-20)8-6-4-5-7-16(2)21/h3,6,8-12,14-16H,1,4-5,7,13H2,2H3/b8-6+
InChIKeyQTXBTIUSLUZDCQ-SOFGYWHQSA-N
MW326.42 g/mol
LogP5.25
Rot. Bonds9

About 2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine

2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine (PubChem CID 70127597) has the molecular formula C20H23FN2O and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine.

Molecular Properties

Compound Name2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine
PubChem CID70127597
Molecular FormulaC20H23FN2O
Molecular Weight326.42 g/mol
Exact Mass326.18
IUPAC Name2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine
SMILESC=CCOc1ccc(-c2cnc(/C=C/CCCC(C)F)cn2)cc1
InChIInChI=1S/C20H23FN2O/c1-3-13-24-19-11-9-17(10-12-19)20-15-22-18(14-23-20)8-6-4-5-7-16(2)21/h3,6,8-12,14-16H,1,4-5,7,13H2,2H3/b8-6+
InChIKeyQTXBTIUSLUZDCQ-SOFGYWHQSA-N
XLogP5.25
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.42
LogP ≤ 55.25
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-(6-fluorohept-1-enyl)-5-(4-prop-2-enoxyphenyl)pyrazine
CID 70127599
2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine
CID 70129649
2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine
CID 70128950
3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline
CID 70126664
5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70127662
(E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263832
(E)-7-[5-(4-prop-2-enylphenyl)pyrazin-2-yl]hept-6-en-2-ol
CID 70263498
2-(6-pentoxyhept-1-enyl)-5-(4-prop-2-enoxyphenyl)pyridine
CID 70264274
7-[5-(6-prop-2-enoxynaphthalen-2-yl)-2-pyridinyl]hept-6-en-2-ol
CID 70265197
3-[(E)-6-fluorohept-1-enyl]-6-(4-prop-2-enylphenyl)pyridazine
CID 67637372
7-[2-fluoro-4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
CID 70260796
1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene
CID 67636516

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine?
The IUPAC name of 2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine (CID 70127597) is 2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine.
What is the SMILES notation for 2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine?
The canonical SMILES for 2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine is C=CCOc1ccc(-c2cnc(/C=C/CCCC(C)F)cn2)cc1.
What is the InChIKey of 2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine?
The InChIKey is QTXBTIUSLUZDCQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H23FN2O/c1-3-13-24-19-11-9-17(10-12-19)20-15-22-18(14-23-20)8-6-4-5-7-16(2)21/h3,6,8-12,14-16H,1,4-5,7,13H2,2H3/b8-6+.
What are the key properties of 2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine?
2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine has a molecular weight of 326.42 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-fluorohept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrazine is sourced from PubChem (CID 70127597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).