(2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate

C17H20N2O4 — CID 78770287

IUPAC(2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)Oc2ccccc2OCC)ccc1=O
InChIInChI=1S/C17H20N2O4/c1-3-5-12-19-16(20)11-10-13(18-19)17(21)23-15-9-7-6-8-14(15)22-4-2/h6-11H,3-5,12H2,1-2H3
InChIKeyDCOKJCIVOJGVAY-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.66
Rot. Bonds7

About (2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate

(2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate (PubChem CID 78770287) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name(2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate
PubChem CID78770287
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)Oc2ccccc2OCC)ccc1=O
InChIInChI=1S/C17H20N2O4/c1-3-5-12-19-16(20)11-10-13(18-19)17(21)23-15-9-7-6-8-14(15)22-4-2/h6-11H,3-5,12H2,1-2H3
InChIKeyDCOKJCIVOJGVAY-UHFFFAOYSA-N
XLogP2.66
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of (2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate (CID 78770287) is (2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for (2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for (2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate is CCCCn1nc(C(=O)Oc2ccccc2OCC)ccc1=O.
What is the InChIKey of (2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate?
The InChIKey is DCOKJCIVOJGVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-5-12-19-16(20)11-10-13(18-19)17(21)23-15-9-7-6-8-14(15)22-4-2/h6-11H,3-5,12H2,1-2H3.
What are the key properties of (2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate?
(2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 78770287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).