1-[6-(furan-2-yl)pyridazin-3-yl]-7-phenylheptan-1-one

C21H22N2O2 — CID 24950527

IUPAC1-[6-(furan-2-yl)pyridazin-3-yl]-7-phenylheptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ccc(-c2ccco2)nn1
InChIInChI=1S/C21H22N2O2/c24-20(12-7-2-1-4-9-17-10-5-3-6-11-17)18-14-15-19(23-22-18)21-13-8-16-25-21/h3,5-6,8,10-11,13-16H,1-2,4,7,9,12H2
InChIKeyQZFCVTYVVLYVEU-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.11
Rot. Bonds9

About 1-[6-(furan-2-yl)pyridazin-3-yl]-7-phenylheptan-1-one

1-[6-(furan-2-yl)pyridazin-3-yl]-7-phenylheptan-1-one (PubChem CID 24950527) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[6-(furan-2-yl)pyridazin-3-yl]-7-phenylheptan-1-one.

Molecular Properties

Compound Name1-[6-(furan-2-yl)pyridazin-3-yl]-7-phenylheptan-1-one
PubChem CID24950527
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name1-[6-(furan-2-yl)pyridazin-3-yl]-7-phenylheptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ccc(-c2ccco2)nn1
InChIInChI=1S/C21H22N2O2/c24-20(12-7-2-1-4-9-17-10-5-3-6-11-17)18-14-15-19(23-22-18)21-13-8-16-25-21/h3,5-6,8,10-11,13-16H,1-2,4,7,9,12H2
InChIKeyQZFCVTYVVLYVEU-UHFFFAOYSA-N
XLogP5.11
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(furan-2-yl)pyridazin-3-yl]-7-phenylheptan-1-one?
The IUPAC name of 1-[6-(furan-2-yl)pyridazin-3-yl]-7-phenylheptan-1-one (CID 24950527) is 1-[6-(furan-2-yl)pyridazin-3-yl]-7-phenylheptan-1-one.
What is the SMILES notation for 1-[6-(furan-2-yl)pyridazin-3-yl]-7-phenylheptan-1-one?
The canonical SMILES for 1-[6-(furan-2-yl)pyridazin-3-yl]-7-phenylheptan-1-one is O=C(CCCCCCc1ccccc1)c1ccc(-c2ccco2)nn1.
What is the InChIKey of 1-[6-(furan-2-yl)pyridazin-3-yl]-7-phenylheptan-1-one?
The InChIKey is QZFCVTYVVLYVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-20(12-7-2-1-4-9-17-10-5-3-6-11-17)18-14-15-19(23-22-18)21-13-8-16-25-21/h3,5-6,8,10-11,13-16H,1-2,4,7,9,12H2.
What are the key properties of 1-[6-(furan-2-yl)pyridazin-3-yl]-7-phenylheptan-1-one?
1-[6-(furan-2-yl)pyridazin-3-yl]-7-phenylheptan-1-one has a molecular weight of 334.42 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(furan-2-yl)pyridazin-3-yl]-7-phenylheptan-1-one is sourced from PubChem (CID 24950527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).