4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile

C23H17ClN4O2 — CID 56673735

IUPAC4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile
SMILESCc1cc(Cl)cc(C)c1Oc1nn(Nc2ccc(C#N)cc2)c(=O)c2ccccc12
InChIInChI=1S/C23H17ClN4O2/c1-14-11-17(24)12-15(2)21(14)30-22-19-5-3-4-6-20(19)23(29)28(27-22)26-18-9-7-16(13-25)8-10-18/h3-12,26H,1-2H3
InChIKeyFZIIEXXNSAMTPZ-UHFFFAOYSA-N
MW416.87 g/mol
LogP5.21
Rot. Bonds4

About 4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile

4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile (PubChem CID 56673735) has the molecular formula C23H17ClN4O2 and a molecular weight of 416.87 g/mol. Its IUPAC name is 4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile
PubChem CID56673735
Molecular FormulaC23H17ClN4O2
Molecular Weight416.87 g/mol
Exact Mass416.10
IUPAC Name4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile
SMILESCc1cc(Cl)cc(C)c1Oc1nn(Nc2ccc(C#N)cc2)c(=O)c2ccccc12
InChIInChI=1S/C23H17ClN4O2/c1-14-11-17(24)12-15(2)21(14)30-22-19-5-3-4-6-20(19)23(29)28(27-22)26-18-9-7-16(13-25)8-10-18/h3-12,26H,1-2H3
InChIKeyFZIIEXXNSAMTPZ-UHFFFAOYSA-N
XLogP5.21
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.87
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile (CID 56673735) is 4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile is Cc1cc(Cl)cc(C)c1Oc1nn(Nc2ccc(C#N)cc2)c(=O)c2ccccc12.
What is the InChIKey of 4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile?
The InChIKey is FZIIEXXNSAMTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2/c1-14-11-17(24)12-15(2)21(14)30-22-19-5-3-4-6-20(19)23(29)28(27-22)26-18-9-7-16(13-25)8-10-18/h3-12,26H,1-2H3.
What are the key properties of 4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile?
4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile has a molecular weight of 416.87 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chloro-2,6-dimethylphenoxy)-1-oxophthalazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 56673735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).