ethyl 4-[(4-bromophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

C21H19BrN2O4 — CID 16832661

IUPACethyl 4-[(4-bromophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O4/c1-3-27-21(26)20-18(28-13-15-6-8-16(22)9-7-15)12-19(25)24(23-20)17-10-4-14(2)5-11-17/h4-12H,3,13H2,1-2H3
InChIKeyJIWWVKFAHPUPAV-UHFFFAOYSA-N
MW443.30 g/mol
LogP4.06
Rot. Bonds6

About ethyl 4-[(4-bromophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-[(4-bromophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 16832661) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is ethyl 4-[(4-bromophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-bromophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
PubChem CID16832661
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Nameethyl 4-[(4-bromophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C21H19BrN2O4/c1-3-27-21(26)20-18(28-13-15-6-8-16(22)9-7-15)12-19(25)24(23-20)17-10-4-14(2)5-11-17/h4-12H,3,13H2,1-2H3
InChIKeyJIWWVKFAHPUPAV-UHFFFAOYSA-N
XLogP4.06
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[(4-bromophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate (CID 16832661) is ethyl 4-[(4-bromophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-bromophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-bromophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCc1ccc(Br)cc1.
What is the InChIKey of ethyl 4-[(4-bromophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is JIWWVKFAHPUPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-3-27-21(26)20-18(28-13-15-6-8-16(22)9-7-15)12-19(25)24(23-20)17-10-4-14(2)5-11-17/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 4-[(4-bromophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[(4-bromophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 443.30 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromophenyl)methoxy]-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 16832661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).