ethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate

C29H22BrN3O4 — CID 15856761

IUPACethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c2c1N
InChIInChI=1S/C29H22BrN3O4/c1-2-36-29(35)25-22(18-9-5-3-6-10-18)17-23-24(26(25)31)28(34)33(20-11-7-4-8-12-20)32-27(23)37-21-15-13-19(30)14-16-21/h3-17H,2,31H2,1H3
InChIKeyFYJZZLQBGUCTSN-UHFFFAOYSA-N
MW556.42 g/mol
LogP6.37
Rot. Bonds6

About ethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate

ethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate (PubChem CID 15856761) has the molecular formula C29H22BrN3O4 and a molecular weight of 556.42 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate
PubChem CID15856761
Molecular FormulaC29H22BrN3O4
Molecular Weight556.42 g/mol
Exact Mass555.08
IUPAC Nameethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c2c1N
InChIInChI=1S/C29H22BrN3O4/c1-2-36-29(35)25-22(18-9-5-3-6-10-18)17-23-24(26(25)31)28(34)33(20-11-7-4-8-12-20)32-27(23)37-21-15-13-19(30)14-16-21/h3-17H,2,31H2,1H3
InChIKeyFYJZZLQBGUCTSN-UHFFFAOYSA-N
XLogP6.37
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.42
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile
CID 15856767
ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate
CID 171978297
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate
CID 90286351
diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
CID 11525344
ethyl 2-amino-3-nitro-4,6-diphenylbenzoate
CID 53486536
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054
ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate
CID 102030318
ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135440088
ethyl 3-(4-bromophenyl)triazole-4-carboxylate
CID 71266147
ethyl 2-amino-3-chloro-6-phenylbenzoate
CID 107529091

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate (CID 15856761) is ethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate is CCOC(=O)c1c(-c2ccccc2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c2c1N.
What is the InChIKey of ethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate?
The InChIKey is FYJZZLQBGUCTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrN3O4/c1-2-36-29(35)25-22(18-9-5-3-6-10-18)17-23-24(26(25)31)28(34)33(20-11-7-4-8-12-20)32-27(23)37-21-15-13-19(30)14-16-21/h3-17H,2,31H2,1H3.
What are the key properties of ethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate?
ethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate has a molecular weight of 556.42 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(4-bromophenoxy)-4-oxo-3,7-diphenylphthalazine-6-carboxylate is sourced from PubChem (CID 15856761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).