1-[(1E,3Z)-1-(2-ethenyl-5-fluorophenyl)-2-methylpenta-1,3-dien-3-yl]-3-methyl-6-methylidenepyridazine

C20H21FN2 — CID 126713783

IUPAC1-[(1E,3Z)-1-(2-ethenyl-5-fluorophenyl)-2-methylpenta-1,3-dien-3-yl]-3-methyl-6-methylidenepyridazine
SMILESC=Cc1ccc(F)cc1/C=C(C)/C(=C/C)N1N=C(C)C=CC1=C
InChIInChI=1S/C20H21FN2/c1-6-17-10-11-19(21)13-18(17)12-14(3)20(7-2)23-16(5)9-8-15(4)22-23/h6-13H,1,5H2,2-4H3/b14-12+,20-7-
InChIKeyPFDWGLWZEZXKRE-WLUSRPTESA-N
MW308.40 g/mol
LogP5.54
Rot. Bonds4

About 1-[(1E,3Z)-1-(2-ethenyl-5-fluorophenyl)-2-methylpenta-1,3-dien-3-yl]-3-methyl-6-methylidenepyridazine

1-[(1E,3Z)-1-(2-ethenyl-5-fluorophenyl)-2-methylpenta-1,3-dien-3-yl]-3-methyl-6-methylidenepyridazine (PubChem CID 126713783) has the molecular formula C20H21FN2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[(1E,3Z)-1-(2-ethenyl-5-fluorophenyl)-2-methylpenta-1,3-dien-3-yl]-3-methyl-6-methylidenepyridazine.

Molecular Properties

Compound Name1-[(1E,3Z)-1-(2-ethenyl-5-fluorophenyl)-2-methylpenta-1,3-dien-3-yl]-3-methyl-6-methylidenepyridazine
PubChem CID126713783
Molecular FormulaC20H21FN2
Molecular Weight308.40 g/mol
Exact Mass308.17
IUPAC Name1-[(1E,3Z)-1-(2-ethenyl-5-fluorophenyl)-2-methylpenta-1,3-dien-3-yl]-3-methyl-6-methylidenepyridazine
SMILESC=Cc1ccc(F)cc1/C=C(C)/C(=C/C)N1N=C(C)C=CC1=C
InChIInChI=1S/C20H21FN2/c1-6-17-10-11-19(21)13-18(17)12-14(3)20(7-2)23-16(5)9-8-15(4)22-23/h6-13H,1,5H2,2-4H3/b14-12+,20-7-
InChIKeyPFDWGLWZEZXKRE-WLUSRPTESA-N
XLogP5.54
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.40
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3Z)-1-(2-ethenyl-5-fluorophenyl)-2-methylpenta-1,3-dien-3-yl]-3-methyl-6-methylidenepyridazine?
The IUPAC name of 1-[(1E,3Z)-1-(2-ethenyl-5-fluorophenyl)-2-methylpenta-1,3-dien-3-yl]-3-methyl-6-methylidenepyridazine (CID 126713783) is 1-[(1E,3Z)-1-(2-ethenyl-5-fluorophenyl)-2-methylpenta-1,3-dien-3-yl]-3-methyl-6-methylidenepyridazine.
What is the SMILES notation for 1-[(1E,3Z)-1-(2-ethenyl-5-fluorophenyl)-2-methylpenta-1,3-dien-3-yl]-3-methyl-6-methylidenepyridazine?
The canonical SMILES for 1-[(1E,3Z)-1-(2-ethenyl-5-fluorophenyl)-2-methylpenta-1,3-dien-3-yl]-3-methyl-6-methylidenepyridazine is C=Cc1ccc(F)cc1/C=C(C)/C(=C/C)N1N=C(C)C=CC1=C.
What is the InChIKey of 1-[(1E,3Z)-1-(2-ethenyl-5-fluorophenyl)-2-methylpenta-1,3-dien-3-yl]-3-methyl-6-methylidenepyridazine?
The InChIKey is PFDWGLWZEZXKRE-WLUSRPTESA-N. The full InChI is InChI=1S/C20H21FN2/c1-6-17-10-11-19(21)13-18(17)12-14(3)20(7-2)23-16(5)9-8-15(4)22-23/h6-13H,1,5H2,2-4H3/b14-12+,20-7-.
What are the key properties of 1-[(1E,3Z)-1-(2-ethenyl-5-fluorophenyl)-2-methylpenta-1,3-dien-3-yl]-3-methyl-6-methylidenepyridazine?
1-[(1E,3Z)-1-(2-ethenyl-5-fluorophenyl)-2-methylpenta-1,3-dien-3-yl]-3-methyl-6-methylidenepyridazine has a molecular weight of 308.40 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3Z)-1-(2-ethenyl-5-fluorophenyl)-2-methylpenta-1,3-dien-3-yl]-3-methyl-6-methylidenepyridazine is sourced from PubChem (CID 126713783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).