(E)-7-[3-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol

C20H23FN2O2 — CID 70264004

IUPAC(E)-7-[3-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol
SMILESC=CCOc1ccc(-c2ccc(/C=C/CCCC(C)O)cc2F)nn1
InChIInChI=1S/C20H23FN2O2/c1-3-13-25-20-12-11-19(22-23-20)17-10-9-16(14-18(17)21)8-6-4-5-7-15(2)24/h3,6,8-12,14-15,24H,1,4-5,7,13H2,2H3/b8-6+
InChIKeyHIKVNZKGAUVMBZ-SOFGYWHQSA-N
MW342.41 g/mol
LogP4.41
Rot. Bonds9

About (E)-7-[3-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol

(E)-7-[3-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol (PubChem CID 70264004) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is (E)-7-[3-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol.

Molecular Properties

Compound Name(E)-7-[3-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol
PubChem CID70264004
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name(E)-7-[3-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol
SMILESC=CCOc1ccc(-c2ccc(/C=C/CCCC(C)O)cc2F)nn1
InChIInChI=1S/C20H23FN2O2/c1-3-13-25-20-12-11-19(22-23-20)17-10-9-16(14-18(17)21)8-6-4-5-7-15(2)24/h3,6,8-12,14-15,24H,1,4-5,7,13H2,2H3/b8-6+
InChIKeyHIKVNZKGAUVMBZ-SOFGYWHQSA-N
XLogP4.41
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol?
The IUPAC name of (E)-7-[3-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol (CID 70264004) is (E)-7-[3-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol.
What is the SMILES notation for (E)-7-[3-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol?
The canonical SMILES for (E)-7-[3-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol is C=CCOc1ccc(-c2ccc(/C=C/CCCC(C)O)cc2F)nn1.
What is the InChIKey of (E)-7-[3-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol?
The InChIKey is HIKVNZKGAUVMBZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-3-13-25-20-12-11-19(22-23-20)17-10-9-16(14-18(17)21)8-6-4-5-7-15(2)24/h3,6,8-12,14-15,24H,1,4-5,7,13H2,2H3/b8-6+.
What are the key properties of (E)-7-[3-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol?
(E)-7-[3-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol has a molecular weight of 342.41 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-fluoro-4-(6-prop-2-enoxypyridazin-3-yl)phenyl]hept-6-en-2-ol is sourced from PubChem (CID 70264004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).