3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine

C26H29FN2 — CID 70128253

IUPAC3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine
SMILESC=CCc1ccc(-c2ccc(-c3ccc(CCCCCC(C)F)cc3)nn2)cc1
InChIInChI=1S/C26H29FN2/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/h3,10-20H,1,4-9H2,2H3
InChIKeyQYYYWPKBBOERPH-UHFFFAOYSA-N
MW388.53 g/mol
LogP7.00
Rot. Bonds10

About 3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine

3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine (PubChem CID 70128253) has the molecular formula C26H29FN2 and a molecular weight of 388.53 g/mol. Its IUPAC name is 3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine.

Molecular Properties

Compound Name3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine
PubChem CID70128253
Molecular FormulaC26H29FN2
Molecular Weight388.53 g/mol
Exact Mass388.23
IUPAC Name3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine
SMILESC=CCc1ccc(-c2ccc(-c3ccc(CCCCCC(C)F)cc3)nn2)cc1
InChIInChI=1S/C26H29FN2/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/h3,10-20H,1,4-9H2,2H3
InChIKeyQYYYWPKBBOERPH-UHFFFAOYSA-N
XLogP7.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 57.00
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-(6-fluoroheptyl)-6-(4-prop-2-enylphenyl)pyridazine
CID 67637563
3-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-(4-prop-2-enylphenyl)pyridazine
CID 70127876
3-[(E)-6-fluorohept-1-enyl]-6-(4-prop-2-enylphenyl)pyridazine
CID 67637372
1-(6-fluoroheptyl)-4-(4-prop-2-enoxyphenyl)benzene
CID 67636516
6-(6-fluoroheptyl)-2-prop-2-enylquinoxaline
CID 67636557
1-hexyl-4-prop-2-enylbenzene
CID 91099375
2-[4-(6-fluoroheptyl)-2-prop-2-enylphenyl]quinoline
CID 67636311
1-pentyl-4-prop-2-enylbenzene
CID 24721930
5-(6-fluorohept-1-ynyl)-2-(4-prop-2-enylphenyl)pyrimidine
CID 70128636
2-[4-(4-fluoropentyl)phenyl]-5-nonylpyrimidine
CID 139691675
2-[4-[(E)-6-fluorohept-1-enyl]phenyl]-6-prop-2-enylquinoline
CID 70127709
2-[4-(4-fluoropentyl)phenyl]-5-octylpyrimidine
CID 139691673

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine?
The IUPAC name of 3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine (CID 70128253) is 3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine.
What is the SMILES notation for 3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine?
The canonical SMILES for 3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine is C=CCc1ccc(-c2ccc(-c3ccc(CCCCCC(C)F)cc3)nn2)cc1.
What is the InChIKey of 3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine?
The InChIKey is QYYYWPKBBOERPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2/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/h3,10-20H,1,4-9H2,2H3.
What are the key properties of 3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine?
3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine has a molecular weight of 388.53 g/mol, XLogP of 7.00, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoroheptyl)phenyl]-6-(4-prop-2-enylphenyl)pyridazine is sourced from PubChem (CID 70128253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).