5-amino-1-(4-bromophenoxy)-7-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile

C25H15BrN4O3 — CID 15856763

IUPAC5-amino-1-(4-bromophenoxy)-7-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile
SMILESN#Cc1c(-c2ccco2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c2c1N
InChIInChI=1S/C25H15BrN4O3/c26-15-8-10-17(11-9-15)33-24-19-13-18(21-7-4-12-32-21)20(14-27)23(28)22(19)25(31)30(29-24)16-5-2-1-3-6-16/h1-13H,28H2
InChIKeyZQXQDZJVVILSKP-UHFFFAOYSA-N
MW499.32 g/mol
LogP5.65
Rot. Bonds4

About 5-amino-1-(4-bromophenoxy)-7-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile

5-amino-1-(4-bromophenoxy)-7-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile (PubChem CID 15856763) has the molecular formula C25H15BrN4O3 and a molecular weight of 499.32 g/mol. Its IUPAC name is 5-amino-1-(4-bromophenoxy)-7-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-bromophenoxy)-7-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile
PubChem CID15856763
Molecular FormulaC25H15BrN4O3
Molecular Weight499.32 g/mol
Exact Mass498.03
IUPAC Name5-amino-1-(4-bromophenoxy)-7-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile
SMILESN#Cc1c(-c2ccco2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c2c1N
InChIInChI=1S/C25H15BrN4O3/c26-15-8-10-17(11-9-15)33-24-19-13-18(21-7-4-12-32-21)20(14-27)23(28)22(19)25(31)30(29-24)16-5-2-1-3-6-16/h1-13H,28H2
InChIKeyZQXQDZJVVILSKP-UHFFFAOYSA-N
XLogP5.65
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.32
LogP ≤ 55.65
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-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile?
The IUPAC name of 5-amino-1-(4-bromophenoxy)-7-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile (CID 15856763) is 5-amino-1-(4-bromophenoxy)-7-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile.
What is the SMILES notation for 5-amino-1-(4-bromophenoxy)-7-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile?
The canonical SMILES for 5-amino-1-(4-bromophenoxy)-7-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile is N#Cc1c(-c2ccco2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c2c1N.
What is the InChIKey of 5-amino-1-(4-bromophenoxy)-7-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile?
The InChIKey is ZQXQDZJVVILSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrN4O3/c26-15-8-10-17(11-9-15)33-24-19-13-18(21-7-4-12-32-21)20(14-27)23(28)22(19)25(31)30(29-24)16-5-2-1-3-6-16/h1-13H,28H2.
What are the key properties of 5-amino-1-(4-bromophenoxy)-7-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile?
5-amino-1-(4-bromophenoxy)-7-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile has a molecular weight of 499.32 g/mol, XLogP of 5.65, 4 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-(furan-2-yl)-4-oxo-3-phenylphthalazine-6-carbonitrile is sourced from PubChem (CID 15856763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).