3-[(3-propyl-4H-quinazolin-6-yl)oxy]benzonitrile

C18H17N3O — CID 91228252

IUPAC3-[(3-propyl-4H-quinazolin-6-yl)oxy]benzonitrile
SMILESCCCN1C=Nc2ccc(Oc3cccc(C#N)c3)cc2C1
InChIInChI=1S/C18H17N3O/c1-2-8-21-12-15-10-17(6-7-18(15)20-13-21)22-16-5-3-4-14(9-16)11-19/h3-7,9-10,13H,2,8,12H2,1H3
InChIKeyIVVWTDQMVATERG-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.24
Rot. Bonds4

About 3-[(3-propyl-4H-quinazolin-6-yl)oxy]benzonitrile

3-[(3-propyl-4H-quinazolin-6-yl)oxy]benzonitrile (PubChem CID 91228252) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[(3-propyl-4H-quinazolin-6-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-[(3-propyl-4H-quinazolin-6-yl)oxy]benzonitrile
PubChem CID91228252
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name3-[(3-propyl-4H-quinazolin-6-yl)oxy]benzonitrile
SMILESCCCN1C=Nc2ccc(Oc3cccc(C#N)c3)cc2C1
InChIInChI=1S/C18H17N3O/c1-2-8-21-12-15-10-17(6-7-18(15)20-13-21)22-16-5-3-4-14(9-16)11-19/h3-7,9-10,13H,2,8,12H2,1H3
InChIKeyIVVWTDQMVATERG-UHFFFAOYSA-N
XLogP4.24
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-propyl-4H-quinazolin-6-yl)oxy]benzonitrile?
The IUPAC name of 3-[(3-propyl-4H-quinazolin-6-yl)oxy]benzonitrile (CID 91228252) is 3-[(3-propyl-4H-quinazolin-6-yl)oxy]benzonitrile.
What is the SMILES notation for 3-[(3-propyl-4H-quinazolin-6-yl)oxy]benzonitrile?
The canonical SMILES for 3-[(3-propyl-4H-quinazolin-6-yl)oxy]benzonitrile is CCCN1C=Nc2ccc(Oc3cccc(C#N)c3)cc2C1.
What is the InChIKey of 3-[(3-propyl-4H-quinazolin-6-yl)oxy]benzonitrile?
The InChIKey is IVVWTDQMVATERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-2-8-21-12-15-10-17(6-7-18(15)20-13-21)22-16-5-3-4-14(9-16)11-19/h3-7,9-10,13H,2,8,12H2,1H3.
What are the key properties of 3-[(3-propyl-4H-quinazolin-6-yl)oxy]benzonitrile?
3-[(3-propyl-4H-quinazolin-6-yl)oxy]benzonitrile has a molecular weight of 291.35 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propyl-4H-quinazolin-6-yl)oxy]benzonitrile is sourced from PubChem (CID 91228252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).