ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate

C21H20N2O4 — CID 7588497

IUPACethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1ccccc1
InChIInChI=1S/C21H20N2O4/c1-3-26-21(25)20-18(27-14-16-10-5-4-6-11-16)13-19(24)23(22-20)17-12-8-7-9-15(17)2/h4-13H,3,14H2,1-2H3
InChIKeyVPKOGRKGBQIDCY-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.30
Rot. Bonds6

About ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate

ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate (PubChem CID 7588497) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate
PubChem CID7588497
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1ccccc1
InChIInChI=1S/C21H20N2O4/c1-3-26-21(25)20-18(27-14-16-10-5-4-6-11-16)13-19(24)23(22-20)17-12-8-7-9-15(17)2/h4-13H,3,14H2,1-2H3
InChIKeyVPKOGRKGBQIDCY-UHFFFAOYSA-N
XLogP3.30
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate (CID 7588497) is ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1ccccc1.
What is the InChIKey of ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate?
The InChIKey is VPKOGRKGBQIDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-26-21(25)20-18(27-14-16-10-5-4-6-11-16)13-19(24)23(22-20)17-12-8-7-9-15(17)2/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate?
ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate is sourced from PubChem (CID 7588497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).