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

C27H16BrClN4O2 — CID 15856766

IUPAC5-amino-1-(4-bromophenoxy)-7-(4-chlorophenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c2c1N
InChIInChI=1S/C27H16BrClN4O2/c28-17-8-12-20(13-9-17)35-26-22-14-21(16-6-10-18(29)11-7-16)23(15-30)25(31)24(22)27(34)33(32-26)19-4-2-1-3-5-19/h1-14H,31H2
InChIKeyDZKHZRLLTNNKRM-UHFFFAOYSA-N
MW543.81 g/mol
LogP6.71
Rot. Bonds4

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

5-amino-1-(4-bromophenoxy)-7-(4-chlorophenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile (PubChem CID 15856766) has the molecular formula C27H16BrClN4O2 and a molecular weight of 543.81 g/mol. Its IUPAC name is 5-amino-1-(4-bromophenoxy)-7-(4-chlorophenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-bromophenoxy)-7-(4-chlorophenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile
PubChem CID15856766
Molecular FormulaC27H16BrClN4O2
Molecular Weight543.81 g/mol
Exact Mass542.01
IUPAC Name5-amino-1-(4-bromophenoxy)-7-(4-chlorophenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c2c1N
InChIInChI=1S/C27H16BrClN4O2/c28-17-8-12-20(13-9-17)35-26-22-14-21(16-6-10-18(29)11-7-16)23(15-30)25(31)24(22)27(34)33(32-26)19-4-2-1-3-5-19/h1-14H,31H2
InChIKeyDZKHZRLLTNNKRM-UHFFFAOYSA-N
XLogP6.71
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.81
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chlorophenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile?
The IUPAC name of 5-amino-1-(4-bromophenoxy)-7-(4-chlorophenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile (CID 15856766) is 5-amino-1-(4-bromophenoxy)-7-(4-chlorophenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile.
What is the SMILES notation for 5-amino-1-(4-bromophenoxy)-7-(4-chlorophenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile?
The canonical SMILES for 5-amino-1-(4-bromophenoxy)-7-(4-chlorophenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)cc2c(Oc3ccc(Br)cc3)nn(-c3ccccc3)c(=O)c2c1N.
What is the InChIKey of 5-amino-1-(4-bromophenoxy)-7-(4-chlorophenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile?
The InChIKey is DZKHZRLLTNNKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BrClN4O2/c28-17-8-12-20(13-9-17)35-26-22-14-21(16-6-10-18(29)11-7-16)23(15-30)25(31)24(22)27(34)33(32-26)19-4-2-1-3-5-19/h1-14H,31H2.
What are the key properties of 5-amino-1-(4-bromophenoxy)-7-(4-chlorophenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile?
5-amino-1-(4-bromophenoxy)-7-(4-chlorophenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile has a molecular weight of 543.81 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-bromophenoxy)-7-(4-chlorophenyl)-4-oxo-3-phenylphthalazine-6-carbonitrile is sourced from PubChem (CID 15856766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).