2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one

C20H27ClN2O — CID 144572021

IUPAC2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one
SMILESC=C(/C=C/C(/C=C/c1cnn(C(C)(C)C)c(=O)c1Cl)=C\C)CCC
InChIInChI=1S/C20H27ClN2O/c1-7-9-15(3)10-11-16(8-2)12-13-17-14-22-23(20(4,5)6)19(24)18(17)21/h8,10-14H,3,7,9H2,1-2,4-6H3/b11-10-,13-12+,16-8+
InChIKeyGEXYNMXQKJKNLT-LGPGWPLNSA-N
MW346.90 g/mol
LogP5.52
Rot. Bonds6

About 2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one

2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one (PubChem CID 144572021) has the molecular formula C20H27ClN2O and a molecular weight of 346.90 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one
PubChem CID144572021
Molecular FormulaC20H27ClN2O
Molecular Weight346.90 g/mol
Exact Mass346.18
IUPAC Name2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one
SMILESC=C(/C=C/C(/C=C/c1cnn(C(C)(C)C)c(=O)c1Cl)=C\C)CCC
InChIInChI=1S/C20H27ClN2O/c1-7-9-15(3)10-11-16(8-2)12-13-17-14-22-23(20(4,5)6)19(24)18(17)21/h8,10-14H,3,7,9H2,1-2,4-6H3/b11-10-,13-12+,16-8+
InChIKeyGEXYNMXQKJKNLT-LGPGWPLNSA-N
XLogP5.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.90
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one (CID 144572021) is 2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one is C=C(/C=C/C(/C=C/c1cnn(C(C)(C)C)c(=O)c1Cl)=C\C)CCC.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one?
The InChIKey is GEXYNMXQKJKNLT-LGPGWPLNSA-N. The full InChI is InChI=1S/C20H27ClN2O/c1-7-9-15(3)10-11-16(8-2)12-13-17-14-22-23(20(4,5)6)19(24)18(17)21/h8,10-14H,3,7,9H2,1-2,4-6H3/b11-10-,13-12+,16-8+.
What are the key properties of 2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one has a molecular weight of 346.90 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[(1E,3E,4Z)-3-ethylidene-6-methylidenenona-1,4-dienyl]pyridazin-3-one is sourced from PubChem (CID 144572021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).