ethyl 1-(3-bromophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate

C21H19BrN2O4 — CID 18579851

IUPACethyl 1-(3-bromophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCc1ccccc1C
InChIInChI=1S/C21H19BrN2O4/c1-3-27-21(26)20-18(28-13-15-8-5-4-7-14(15)2)12-19(25)24(23-20)17-10-6-9-16(22)11-17/h4-12H,3,13H2,1-2H3
InChIKeyZGQANMAMIVHNAO-UHFFFAOYSA-N
MW443.30 g/mol
LogP4.06
Rot. Bonds6

About ethyl 1-(3-bromophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate

ethyl 1-(3-bromophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate (PubChem CID 18579851) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate
PubChem CID18579851
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Nameethyl 1-(3-bromophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCc1ccccc1C
InChIInChI=1S/C21H19BrN2O4/c1-3-27-21(26)20-18(28-13-15-8-5-4-7-14(15)2)12-19(25)24(23-20)17-10-6-9-16(22)11-17/h4-12H,3,13H2,1-2H3
InChIKeyZGQANMAMIVHNAO-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 1-(3-bromophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate (CID 18579851) is ethyl 1-(3-bromophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCc1ccccc1C.
What is the InChIKey of ethyl 1-(3-bromophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate?
The InChIKey is ZGQANMAMIVHNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-3-27-21(26)20-18(28-13-15-8-5-4-7-14(15)2)12-19(25)24(23-20)17-10-6-9-16(22)11-17/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 1-(3-bromophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate?
ethyl 1-(3-bromophenyl)-4-[(2-methylphenyl)methoxy]-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 1-(3-bromophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).