4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile

C18H15N3O2 — CID 168552456

IUPAC4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile
SMILESN#CCCCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H15N3O2/c19-11-3-4-12-23-14-9-7-13(8-10-14)17-20-16-6-2-1-5-15(16)18(22)21-17/h1-2,5-10H,3-4,12H2,(H,20,21,22)
InChIKeyVMLDBPZWGZYQBJ-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.27
Rot. Bonds5

About 4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile

4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile (PubChem CID 168552456) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile
PubChem CID168552456
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile
SMILESN#CCCCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H15N3O2/c19-11-3-4-12-23-14-9-7-13(8-10-14)17-20-16-6-2-1-5-15(16)18(22)21-17/h1-2,5-10H,3-4,12H2,(H,20,21,22)
InChIKeyVMLDBPZWGZYQBJ-UHFFFAOYSA-N
XLogP3.27
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-methoxypropoxy)phenyl]-3H-quinazolin-4-one
CID 168551806
2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one
CID 137045271
2-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzonitrile
CID 168551260
2-[4-(4-methylphenoxy)phenyl]-3H-quinazolin-4-one
CID 168552737
6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile
CID 168552414
4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile
CID 168552766
2-(4-bromophenyl)-3H-quinazolin-4-one
CID 135421564
2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 137085110
2-[4-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]phenyl]-1H-benzimidazole
CID 24900492
2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole
CID 25255576
2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
CID 56656183
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile?
The IUPAC name of 4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile (CID 168552456) is 4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile.
What is the SMILES notation for 4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile?
The canonical SMILES for 4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile is N#CCCCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile?
The InChIKey is VMLDBPZWGZYQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c19-11-3-4-12-23-14-9-7-13(8-10-14)17-20-16-6-2-1-5-15(16)18(22)21-17/h1-2,5-10H,3-4,12H2,(H,20,21,22).
What are the key properties of 4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile?
4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile has a molecular weight of 305.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile is sourced from PubChem (CID 168552456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).