3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine

C25H33FN2O2 — CID 70263112

IUPAC3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine
SMILESC=CCOc1ccc(-c2ccc(/C=C/CCCC(C)OCCCCC)cc2F)nn1
InChIInChI=1S/C25H33FN2O2/c1-4-6-10-18-29-20(3)11-8-7-9-12-21-13-14-22(23(26)19-21)24-15-16-25(28-27-24)30-17-5-2/h5,9,12-16,19-20H,2,4,6-8,10-11,17-18H2,1,3H3/b12-9+
InChIKeyXXOFTLDYEPGDTJ-FMIVXFBMSA-N
MW412.55 g/mol
LogP6.63
Rot. Bonds14

About 3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine

3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine (PubChem CID 70263112) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine.

Molecular Properties

Compound Name3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine
PubChem CID70263112
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC Name3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine
SMILESC=CCOc1ccc(-c2ccc(/C=C/CCCC(C)OCCCCC)cc2F)nn1
InChIInChI=1S/C25H33FN2O2/c1-4-6-10-18-29-20(3)11-8-7-9-12-21-13-14-22(23(26)19-21)24-15-16-25(28-27-24)30-17-5-2/h5,9,12-16,19-20H,2,4,6-8,10-11,17-18H2,1,3H3/b12-9+
InChIKeyXXOFTLDYEPGDTJ-FMIVXFBMSA-N
XLogP6.63
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 56.63
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'}

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Related Compounds

2-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-5-prop-2-enoxypyridine
CID 70265327
2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene
CID 70260699
5-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(4-prop-2-enylphenyl)pyridine
CID 70263243
5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70265189
2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline
CID 70264415
6-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]pyridin-3-ol
CID 70262722
6-[(E)-6-pentoxyhept-1-enyl]-2-prop-2-enoxyquinoline
CID 70260882
3-fluoro-4-[5-(6-pentoxyhept-1-enyl)-2-pyridinyl]phenol
CID 173288698
3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine
CID 70260677
5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine
CID 70260675
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]pyrimidine
CID 70263523
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263525

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine?
The IUPAC name of 3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine (CID 70263112) is 3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine.
What is the SMILES notation for 3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine?
The canonical SMILES for 3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine is C=CCOc1ccc(-c2ccc(/C=C/CCCC(C)OCCCCC)cc2F)nn1.
What is the InChIKey of 3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine?
The InChIKey is XXOFTLDYEPGDTJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-4-6-10-18-29-20(3)11-8-7-9-12-21-13-14-22(23(26)19-21)24-15-16-25(28-27-24)30-17-5-2/h5,9,12-16,19-20H,2,4,6-8,10-11,17-18H2,1,3H3/b12-9+.
What are the key properties of 3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine?
3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine has a molecular weight of 412.55 g/mol, XLogP of 6.63, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine is sourced from PubChem (CID 70263112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).