2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine

C20H31FN2 — CID 166651367

IUPAC2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine
SMILESC=C(F)CC/C=C(\C)CN1C(=C)C(C(=C)C)=CCN1CCCC
InChIInChI=1S/C20H31FN2/c1-7-8-13-22-14-12-20(16(2)3)19(6)23(22)15-17(4)10-9-11-18(5)21/h10,12H,2,5-9,11,13-15H2,1,3-4H3/b17-10+
InChIKeySZQUWLSCELUVQA-LICLKQGHSA-N
MW318.48 g/mol
LogP5.55
Rot. Bonds9

About 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine

2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine (PubChem CID 166651367) has the molecular formula C20H31FN2 and a molecular weight of 318.48 g/mol. Its IUPAC name is 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine.

Molecular Properties

Compound Name2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine
PubChem CID166651367
Molecular FormulaC20H31FN2
Molecular Weight318.48 g/mol
Exact Mass318.25
IUPAC Name2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine
SMILESC=C(F)CC/C=C(\C)CN1C(=C)C(C(=C)C)=CCN1CCCC
InChIInChI=1S/C20H31FN2/c1-7-8-13-22-14-12-20(16(2)3)19(6)23(22)15-17(4)10-9-11-18(5)21/h10,12H,2,5-9,11,13-15H2,1,3-4H3/b17-10+
InChIKeySZQUWLSCELUVQA-LICLKQGHSA-N
XLogP5.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.48
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine?
The IUPAC name of 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine (CID 166651367) is 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine.
What is the SMILES notation for 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine?
The canonical SMILES for 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine is C=C(F)CC/C=C(\C)CN1C(=C)C(C(=C)C)=CCN1CCCC.
What is the InChIKey of 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine?
The InChIKey is SZQUWLSCELUVQA-LICLKQGHSA-N. The full InChI is InChI=1S/C20H31FN2/c1-7-8-13-22-14-12-20(16(2)3)19(6)23(22)15-17(4)10-9-11-18(5)21/h10,12H,2,5-9,11,13-15H2,1,3-4H3/b17-10+.
What are the key properties of 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine?
2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine has a molecular weight of 318.48 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine is sourced from PubChem (CID 166651367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).