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

C20H16BrFN2O4 — CID 18579741

IUPACethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCc1ccc(F)cc1
InChIInChI=1S/C20H16BrFN2O4/c1-2-27-20(26)19-17(28-12-13-6-8-15(22)9-7-13)11-18(25)24(23-19)16-5-3-4-14(21)10-16/h3-11H,2,12H2,1H3
InChIKeyPDZHOJPKUNILJW-UHFFFAOYSA-N
MW447.26 g/mol
LogP3.89
Rot. Bonds6

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

ethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate (PubChem CID 18579741) has the molecular formula C20H16BrFN2O4 and a molecular weight of 447.26 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
PubChem CID18579741
Molecular FormulaC20H16BrFN2O4
Molecular Weight447.26 g/mol
Exact Mass446.03
IUPAC Nameethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCc1ccc(F)cc1
InChIInChI=1S/C20H16BrFN2O4/c1-2-27-20(26)19-17(28-12-13-6-8-15(22)9-7-13)11-18(25)24(23-19)16-5-3-4-14(21)10-16/h3-11H,2,12H2,1H3
InChIKeyPDZHOJPKUNILJW-UHFFFAOYSA-N
XLogP3.89
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate
CID 7386784
ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate
CID 7386837
ethyl 1-(3-bromophenyl)-4-[(2-chlorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 16874434
ethyl 1-(3-bromophenyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16832652
ethyl 1-(3-bromophenyl)-4-[2-(2-nitroanilino)-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 16874416
ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate
CID 7588497
ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7588646
ethyl 4-[2-(4-chloroanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579919
ethyl 1-(4-fluorophenyl)-4-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethoxy]-6-oxopyridazine-3-carboxylate
CID 18579899
ethyl 4-[2-(3-methylanilino)-2-oxoethoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386822
ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate
CID 52951025
ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579674

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate (CID 18579741) is ethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCc1ccc(F)cc1.
What is the InChIKey of ethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate?
The InChIKey is PDZHOJPKUNILJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O4/c1-2-27-20(26)19-17(28-12-13-6-8-15(22)9-7-13)11-18(25)24(23-19)16-5-3-4-14(21)10-16/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate?
ethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate has a molecular weight of 447.26 g/mol, XLogP of 3.89, 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-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18579741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).