2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine

C31H40N2O2 — CID 70312439

IUPAC2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine
SMILESC=CCOc1ccc(C2=CNN(c3ccc(/C=C/CCCC(C)OCCCCC)cc3)C=C2)cc1
InChIInChI=1S/C31H40N2O2/c1-4-6-10-24-34-26(3)11-8-7-9-12-27-13-17-30(18-14-27)33-22-21-29(25-32-33)28-15-19-31(20-16-28)35-23-5-2/h5,9,12-22,25-26,32H,2,4,6-8,10-11,23-24H2,1,3H3/b12-9+
InChIKeyHYWQPDFXUNLSSU-FMIVXFBMSA-N
MW472.67 g/mol
LogP7.91
Rot. Bonds15

About 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine

2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine (PubChem CID 70312439) has the molecular formula C31H40N2O2 and a molecular weight of 472.67 g/mol. Its IUPAC name is 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine.

Molecular Properties

Compound Name2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine
PubChem CID70312439
Molecular FormulaC31H40N2O2
Molecular Weight472.67 g/mol
Exact Mass472.31
IUPAC Name2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine
SMILESC=CCOc1ccc(C2=CNN(c3ccc(/C=C/CCCC(C)OCCCCC)cc3)C=C2)cc1
InChIInChI=1S/C31H40N2O2/c1-4-6-10-24-34-26(3)11-8-7-9-12-27-13-17-30(18-14-27)33-22-21-29(25-32-33)28-15-19-31(20-16-28)35-23-5-2/h5,9,12-22,25-26,32H,2,4,6-8,10-11,23-24H2,1,3H3/b12-9+
InChIKeyHYWQPDFXUNLSSU-FMIVXFBMSA-N
XLogP7.91
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 57.91
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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Related Compounds

1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene
CID 70263182
3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine
CID 70260677
2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene
CID 70260699
5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine
CID 70263998
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
5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70265189
2-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-5-prop-2-enoxypyridine
CID 70265327
2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
CID 70264514
4-[6-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70264761
2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline
CID 70261078
6-[(E)-6-pentoxyhept-1-enyl]-2-prop-2-enoxyquinoline
CID 70260882

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine?
The IUPAC name of 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine (CID 70312439) is 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine.
What is the SMILES notation for 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine?
The canonical SMILES for 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine is C=CCOc1ccc(C2=CNN(c3ccc(/C=C/CCCC(C)OCCCCC)cc3)C=C2)cc1.
What is the InChIKey of 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine?
The InChIKey is HYWQPDFXUNLSSU-FMIVXFBMSA-N. The full InChI is InChI=1S/C31H40N2O2/c1-4-6-10-24-34-26(3)11-8-7-9-12-27-13-17-30(18-14-27)33-22-21-29(25-32-33)28-15-19-31(20-16-28)35-23-5-2/h5,9,12-22,25-26,32H,2,4,6-8,10-11,23-24H2,1,3H3/b12-9+.
What are the key properties of 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine?
2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine has a molecular weight of 472.67 g/mol, XLogP of 7.91, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine is sourced from PubChem (CID 70312439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).