3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine

C26H27FN2 — CID 70127876

IUPAC3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine
SMILESC=CCc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)F)cc3)nn2)cc1
InChIInChI=1S/C26H27FN2/c1-3-7-21-10-14-23(15-11-21)25-18-19-26(29-28-25)24-16-12-22(13-17-24)9-6-4-5-8-20(2)27/h3,6,9-20H,1,4-5,7-8H2,2H3/b9-6+
InChIKeyRXVNLGKEWUYXNC-RMKNXTFCSA-N
MW386.51 g/mol
LogP7.08
Rot. Bonds9

About 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine

3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine (PubChem CID 70127876) has the molecular formula C26H27FN2 and a molecular weight of 386.51 g/mol. Its IUPAC name is 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine.

Molecular Properties

Compound Name3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine
PubChem CID70127876
Molecular FormulaC26H27FN2
Molecular Weight386.51 g/mol
Exact Mass386.22
IUPAC Name3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine
SMILESC=CCc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)F)cc3)nn2)cc1
InChIInChI=1S/C26H27FN2/c1-3-7-21-10-14-23(15-11-21)25-18-19-26(29-28-25)24-16-12-22(13-17-24)9-6-4-5-8-20(2)27/h3,6,9-20H,1,4-5,7-8H2,2H3/b9-6+
InChIKeyRXVNLGKEWUYXNC-RMKNXTFCSA-N
XLogP7.08
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.51
LogP ≤ 57.08
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-[(E)-6-fluorohept-1-enyl]-6-(4-prop-2-enylphenyl)pyridazine
CID 67637372
2-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-prop-2-enylquinoline
CID 70127709
2-[4-[4-(6-fluorohept-1-enyl)phenyl]phenyl]-5-prop-2-enylpyrimidine
CID 70128519
3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine
CID 70128253
5-[4-[(E)-6-fluorohept-1-enyl]phenyl]-2-prop-2-enylpyridine
CID 70128764
7-[4-[5-(4-prop-2-enylphenyl)-2-pyridinyl]phenyl]hept-6-en-2-ol
CID 70262911
3-(6-fluoroheptyl)-6-(4-prop-2-enylphenyl)pyridazine
CID 67637563
7-[6-[4-(4-prop-2-enylphenyl)phenyl]-3-pyridinyl]hept-6-en-2-ol
CID 70263352
(E)-7-[4-(5-prop-2-enyl-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264345
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
(E)-7-[2-(4-prop-2-enylphenyl)quinolin-6-yl]hept-6-en-2-ol
CID 70264319

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine?
The IUPAC name of 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine (CID 70127876) is 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine.
What is the SMILES notation for 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine?
The canonical SMILES for 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine is C=CCc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)F)cc3)nn2)cc1.
What is the InChIKey of 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine?
The InChIKey is RXVNLGKEWUYXNC-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H27FN2/c1-3-7-21-10-14-23(15-11-21)25-18-19-26(29-28-25)24-16-12-22(13-17-24)9-6-4-5-8-20(2)27/h3,6,9-20H,1,4-5,7-8H2,2H3/b9-6+.
What are the key properties of 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine?
3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine has a molecular weight of 386.51 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine is sourced from PubChem (CID 70127876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).