3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile

C19H19N3O3 — CID 17471334

IUPAC3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile
SMILESCCOc1cc2c(cc1/C=C/c1n[nH]c(=O)c(C#N)c1C)OC(C)C2
InChIInChI=1S/C19H19N3O3/c1-4-24-17-9-14-7-11(2)25-18(14)8-13(17)5-6-16-12(3)15(10-20)19(23)22-21-16/h5-6,8-9,11H,4,7H2,1-3H3,(H,22,23)/b6-5+
InChIKeyFZEFFIBUWWKOPN-AATRIKPKSA-N
MW337.38 g/mol
LogP2.84
Rot. Bonds4

About 3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile

3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile (PubChem CID 17471334) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile.

Molecular Properties

Compound Name3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile
PubChem CID17471334
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile
SMILESCCOc1cc2c(cc1/C=C/c1n[nH]c(=O)c(C#N)c1C)OC(C)C2
InChIInChI=1S/C19H19N3O3/c1-4-24-17-9-14-7-11(2)25-18(14)8-13(17)5-6-16-12(3)15(10-20)19(23)22-21-16/h5-6,8-9,11H,4,7H2,1-3H3,(H,22,23)/b6-5+
InChIKeyFZEFFIBUWWKOPN-AATRIKPKSA-N
XLogP2.84
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile?
The IUPAC name of 3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile (CID 17471334) is 3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile.
What is the SMILES notation for 3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile?
The canonical SMILES for 3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile is CCOc1cc2c(cc1/C=C/c1n[nH]c(=O)c(C#N)c1C)OC(C)C2.
What is the InChIKey of 3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile?
The InChIKey is FZEFFIBUWWKOPN-AATRIKPKSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-4-24-17-9-14-7-11(2)25-18(14)8-13(17)5-6-16-12(3)15(10-20)19(23)22-21-16/h5-6,8-9,11H,4,7H2,1-3H3,(H,22,23)/b6-5+.
What are the key properties of 3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile?
3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile has a molecular weight of 337.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 17471334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).