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

C27H28FNO — CID 70129649

IUPAC2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)F)cc3)cc2)nc1
InChIInChI=1S/C27H28FNO/c1-3-19-30-26-17-18-27(29-20-26)25-15-13-24(14-16-25)23-11-9-22(10-12-23)8-6-4-5-7-21(2)28/h3,6,8-18,20-21H,1,4-5,7,19H2,2H3/b8-6+
InChIKeyUMZQDAALTIDSIO-SOFGYWHQSA-N
MW401.53 g/mol
LogP7.52
Rot. Bonds10

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

2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine (PubChem CID 70129649) has the molecular formula C27H28FNO and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine.

Molecular Properties

Compound Name2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine
PubChem CID70129649
Molecular FormulaC27H28FNO
Molecular Weight401.53 g/mol
Exact Mass401.22
IUPAC Name2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)F)cc3)cc2)nc1
InChIInChI=1S/C27H28FNO/c1-3-19-30-26-17-18-27(29-20-26)25-15-13-24(14-16-25)23-11-9-22(10-12-23)8-6-4-5-7-21(2)28/h3,6,8-18,20-21H,1,4-5,7,19H2,2H3/b8-6+
InChIKeyUMZQDAALTIDSIO-SOFGYWHQSA-N
XLogP7.52
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-7-prop-2-enoxyisoquinoline
CID 70126664
2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enoxypyrazine
CID 70128950
5-[4-(6-fluorohept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70127662
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
(E)-7-[6-[4-(4-prop-2-enoxyphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263832
(E)-7-[6-(6-prop-2-enoxynaphthalen-2-yl)-3-pyridinyl]hept-6-en-2-ol
CID 70260765
5-[4-[(E)-6-fluorohept-1-enyl]phenyl]-2-prop-2-enylpyridine
CID 70128764
7-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]hept-6-en-2-ol
CID 70262934
5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine
CID 70263998
3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine
CID 70127876
7-[4-[6-(2-fluoro-4-prop-2-enoxyphenyl)-3-pyridinyl]phenyl]hept-6-en-2-ol
CID 70261199

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine?
The IUPAC name of 2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine (CID 70129649) is 2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine.
What is the SMILES notation for 2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine?
The canonical SMILES for 2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine is C=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)F)cc3)cc2)nc1.
What is the InChIKey of 2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine?
The InChIKey is UMZQDAALTIDSIO-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H28FNO/c1-3-19-30-26-17-18-27(29-20-26)25-15-13-24(14-16-25)23-11-9-22(10-12-23)8-6-4-5-7-21(2)28/h3,6,8-18,20-21H,1,4-5,7,19H2,2H3/b8-6+.
What are the key properties of 2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine?
2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine has a molecular weight of 401.53 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(E)-6-fluorohept-1-enyl]phenyl]phenyl]-5-prop-2-enoxypyridine is sourced from PubChem (CID 70129649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).