4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile

C30H19N5O — CID 67317676

IUPAC4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile
SMILESN#Cc1ccc2c(Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C30H19N5O/c31-19-20-10-15-26-27(18-20)32-17-16-28(26)36-23-13-11-22(12-14-23)33-30-25-9-5-4-8-24(25)29(34-35-30)21-6-2-1-3-7-21/h1-18H,(H,33,35)
InChIKeyLDWDZLNWQQCIKZ-UHFFFAOYSA-N
MW465.52 g/mol
LogP7.25
Rot. Bonds5

About 4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile

4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile (PubChem CID 67317676) has the molecular formula C30H19N5O and a molecular weight of 465.52 g/mol. Its IUPAC name is 4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile.

Molecular Properties

Compound Name4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile
PubChem CID67317676
Molecular FormulaC30H19N5O
Molecular Weight465.52 g/mol
Exact Mass465.16
IUPAC Name4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile
SMILESN#Cc1ccc2c(Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)ccnc2c1
InChIInChI=1S/C30H19N5O/c31-19-20-10-15-26-27(18-20)32-17-16-28(26)36-23-13-11-22(12-14-23)33-30-25-9-5-4-8-24(25)29(34-35-30)21-6-2-1-3-7-21/h1-18H,(H,33,35)
InChIKeyLDWDZLNWQQCIKZ-UHFFFAOYSA-N
XLogP7.25
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile?
The IUPAC name of 4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile (CID 67317676) is 4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile.
What is the SMILES notation for 4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile?
The canonical SMILES for 4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile is N#Cc1ccc2c(Oc3ccc(Nc4nnc(-c5ccccc5)c5ccccc45)cc3)ccnc2c1.
What is the InChIKey of 4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile?
The InChIKey is LDWDZLNWQQCIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N5O/c31-19-20-10-15-26-27(18-20)32-17-16-28(26)36-23-13-11-22(12-14-23)33-30-25-9-5-4-8-24(25)29(34-35-30)21-6-2-1-3-7-21/h1-18H,(H,33,35).
What are the key properties of 4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile?
4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile has a molecular weight of 465.52 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]quinoline-7-carbonitrile is sourced from PubChem (CID 67317676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).