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

C22H15N3O2 — CID 168551260

IUPAC2-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C22H15N3O2/c23-13-16-5-1-2-6-17(16)14-27-18-11-9-15(10-12-18)21-24-20-8-4-3-7-19(20)22(26)25-21/h1-12H,14H2,(H,24,25,26)
InChIKeyNOVJUCDHIPLLOY-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.04
Rot. Bonds4

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

2-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzonitrile (PubChem CID 168551260) has the molecular formula C22H15N3O2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzonitrile
PubChem CID168551260
Molecular FormulaC22H15N3O2
Molecular Weight353.38 g/mol
Exact Mass353.12
IUPAC Name2-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C22H15N3O2/c23-13-16-5-1-2-6-17(16)14-27-18-11-9-15(10-12-18)21-24-20-8-4-3-7-19(20)22(26)25-21/h1-12H,14H2,(H,24,25,26)
InChIKeyNOVJUCDHIPLLOY-UHFFFAOYSA-N
XLogP4.04
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 137085110
4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile
CID 168552456
2-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-3H-quinazolin-4-one
CID 168551574
2-[4-(3-methoxypropoxy)phenyl]-3H-quinazolin-4-one
CID 168551806
2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551388
2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one
CID 137045271
4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile
CID 168552766
2-[4-(4-methylphenoxy)phenyl]-3H-quinazolin-4-one
CID 168552737
2-amino-4-[4-[(2-cyanophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393713
2-(4-bromophenyl)-3H-quinazolin-4-one
CID 135421564
N-(4-nitrophenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetamide
CID 155558818
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzonitrile (CID 168551260) is 2-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzonitrile?
The InChIKey is NOVJUCDHIPLLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2/c23-13-16-5-1-2-6-17(16)14-27-18-11-9-15(10-12-18)21-24-20-8-4-3-7-19(20)22(26)25-21/h1-12H,14H2,(H,24,25,26).
What are the key properties of 2-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzonitrile?
2-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzonitrile has a molecular weight of 353.38 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 168551260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).