3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine

C31H38N2O2 — CID 70260677

IUPAC3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C=CCCCC(C)OCCCCC)cc3)nn2)cc1
InChIInChI=1S/C31H38N2O2/c1-4-6-10-24-34-25(3)11-8-7-9-12-26-13-15-27(16-14-26)30-21-22-31(33-32-30)28-17-19-29(20-18-28)35-23-5-2/h5,9,12-22,25H,2,4,6-8,10-11,23-24H2,1,3H3
InChIKeyQVCYUUYSBUNYHS-UHFFFAOYSA-N
MW470.66 g/mol
LogP8.15
Rot. Bonds15

About 3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine

3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine (PubChem CID 70260677) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine.

Molecular Properties

Compound Name3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine
PubChem CID70260677
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Name3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C=CCCCC(C)OCCCCC)cc3)nn2)cc1
InChIInChI=1S/C31H38N2O2/c1-4-6-10-24-34-25(3)11-8-7-9-12-26-13-15-27(16-14-26)30-21-22-31(33-32-30)28-17-19-29(20-18-28)35-23-5-2/h5,9,12-22,25H,2,4,6-8,10-11,23-24H2,1,3H3
InChIKeyQVCYUUYSBUNYHS-UHFFFAOYSA-N
XLogP8.15
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene
CID 70263182
5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine
CID 70263998
2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene
CID 70260699
2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine
CID 70263167
2-(6-pentoxyhept-1-enyl)-5-(4-prop-2-enoxyphenyl)pyridine
CID 70264274
2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine
CID 70312439
5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70265189
4-[6-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70264761
2-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-5-prop-2-enoxypyridine
CID 70265327
4-[5-[4-(6-pentoxyhept-1-enyl)phenyl]pyrazin-2-yl]phenol
CID 173288690
2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-[(E)-6-pentoxyhept-1-enyl]pyridine
CID 70260749
3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine
CID 70263112

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine?
The IUPAC name of 3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine (CID 70260677) is 3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine.
What is the SMILES notation for 3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine?
The canonical SMILES for 3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine is C=CCOc1ccc(-c2ccc(-c3ccc(C=CCCCC(C)OCCCCC)cc3)nn2)cc1.
What is the InChIKey of 3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine?
The InChIKey is QVCYUUYSBUNYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-4-6-10-24-34-25(3)11-8-7-9-12-26-13-15-27(16-14-26)30-21-22-31(33-32-30)28-17-19-29(20-18-28)35-23-5-2/h5,9,12-22,25H,2,4,6-8,10-11,23-24H2,1,3H3.
What are the key properties of 3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine?
3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine has a molecular weight of 470.66 g/mol, XLogP of 8.15, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine is sourced from PubChem (CID 70260677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).