5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile

C28H19BrN4O3 — CID 15856767

IUPAC5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile
SMILESCOc1ccc(-c2cc3c(Oc4ccc(Br)cc4)nn(-c4ccccc4)c(=O)c3c(N)c2C#N)cc1
InChIInChI=1S/C28H19BrN4O3/c1-35-20-11-7-17(8-12-20)22-15-23-25(26(31)24(22)16-30)28(34)33(19-5-3-2-4-6-19)32-27(23)36-21-13-9-18(29)10-14-21/h2-15H,31H2,1H3
InChIKeyJJROIZWZPRLXBI-UHFFFAOYSA-N
MW539.39 g/mol
LogP6.07
Rot. Bonds5

About 5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile

5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile (PubChem CID 15856767) has the molecular formula C28H19BrN4O3 and a molecular weight of 539.39 g/mol. Its IUPAC name is 5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile
PubChem CID15856767
Molecular FormulaC28H19BrN4O3
Molecular Weight539.39 g/mol
Exact Mass538.06
IUPAC Name5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile
SMILESCOc1ccc(-c2cc3c(Oc4ccc(Br)cc4)nn(-c4ccccc4)c(=O)c3c(N)c2C#N)cc1
InChIInChI=1S/C28H19BrN4O3/c1-35-20-11-7-17(8-12-20)22-15-23-25(26(31)24(22)16-30)28(34)33(19-5-3-2-4-6-19)32-27(23)36-21-13-9-18(29)10-14-21/h2-15H,31H2,1H3
InChIKeyJJROIZWZPRLXBI-UHFFFAOYSA-N
XLogP6.07
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.39
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile?
The IUPAC name of 5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile (CID 15856767) is 5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile.
What is the SMILES notation for 5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile?
The canonical SMILES for 5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile is COc1ccc(-c2cc3c(Oc4ccc(Br)cc4)nn(-c4ccccc4)c(=O)c3c(N)c2C#N)cc1.
What is the InChIKey of 5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile?
The InChIKey is JJROIZWZPRLXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrN4O3/c1-35-20-11-7-17(8-12-20)22-15-23-25(26(31)24(22)16-30)28(34)33(19-5-3-2-4-6-19)32-27(23)36-21-13-9-18(29)10-14-21/h2-15H,31H2,1H3.
What are the key properties of 5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile?
5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile has a molecular weight of 539.39 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-bromophenoxy)-7-(4-methoxyphenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile is sourced from PubChem (CID 15856767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).