methyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate

C16H21F3N2O4 — CID 170026444

IUPACmethyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate
SMILESCCO/C=C/c1nn(C(CC(C)C)C(=O)OC)c(=O)cc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O4/c1-5-25-7-6-12-11(16(17,18)19)9-14(22)21(20-12)13(8-10(2)3)15(23)24-4/h6-7,9-10,13H,5,8H2,1-4H3/b7-6+
InChIKeyDEMJKVQPSCWEQW-VOTSOKGWSA-N
MW362.35 g/mol
LogP3.03
Rot. Bonds7

About methyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate

methyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate (PubChem CID 170026444) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is methyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate
PubChem CID170026444
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC Namemethyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate
SMILESCCO/C=C/c1nn(C(CC(C)C)C(=O)OC)c(=O)cc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O4/c1-5-25-7-6-12-11(16(17,18)19)9-14(22)21(20-12)13(8-10(2)3)15(23)24-4/h6-7,9-10,13H,5,8H2,1-4H3/b7-6+
InChIKeyDEMJKVQPSCWEQW-VOTSOKGWSA-N
XLogP3.03
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate?
The IUPAC name of methyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate (CID 170026444) is methyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate is CCO/C=C/c1nn(C(CC(C)C)C(=O)OC)c(=O)cc1C(F)(F)F.
What is the InChIKey of methyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate?
The InChIKey is DEMJKVQPSCWEQW-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21F3N2O4/c1-5-25-7-6-12-11(16(17,18)19)9-14(22)21(20-12)13(8-10(2)3)15(23)24-4/h6-7,9-10,13H,5,8H2,1-4H3/b7-6+.
What are the key properties of methyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate?
methyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate has a molecular weight of 362.35 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(E)-2-ethoxyethenyl]-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-methylpentanoate is sourced from PubChem (CID 170026444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).