3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile

C25H29N3O — CID 175548622

IUPAC3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile
SMILESCCCCCCCC(CC)c1cccc(C#N)c1Oc1ccc2ncncc2c1
InChIInChI=1S/C25H29N3O/c1-3-5-6-7-8-10-19(4-2)23-12-9-11-20(16-26)25(23)29-22-13-14-24-21(15-22)17-27-18-28-24/h9,11-15,17-19H,3-8,10H2,1-2H3
InChIKeyVUEKJWLEKILLIY-UHFFFAOYSA-N
MW387.53 g/mol
LogP7.15
Rot. Bonds10

About 3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile

3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile (PubChem CID 175548622) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile.

Molecular Properties

Compound Name3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile
PubChem CID175548622
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile
SMILESCCCCCCCC(CC)c1cccc(C#N)c1Oc1ccc2ncncc2c1
InChIInChI=1S/C25H29N3O/c1-3-5-6-7-8-10-19(4-2)23-12-9-11-20(16-26)25(23)29-22-13-14-24-21(15-22)17-27-18-28-24/h9,11-15,17-19H,3-8,10H2,1-2H3
InChIKeyVUEKJWLEKILLIY-UHFFFAOYSA-N
XLogP7.15
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-tridecan-6-ylbenzonitrile
CID 175007744
2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile
CID 175116836
1-tridecan-7-ylanthracene
CID 150514951
5-nonan-3-yl-1H-pyrazole-4-carbonitrile
CID 175719641
1-tetracosan-9-ylnaphthalene
CID 175897855
2-tetradecan-3-ylphenol
CID 66866793
2-dodecan-3-ylphenol
CID 12820018
1-hexadecan-6-ylnaphthalene
CID 14029925
2-methyl-3-octan-2-ylbenzonitrile
CID 150838959
6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile
CID 175058402
2-heptan-3-yl-1H-benzimidazole-4-carbonitrile
CID 113445156
bis[2,3-di(octan-3-yl)phenoxy]phosphane
CID 69049734

Frequently Asked Questions

What is the IUPAC name of 3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile?
The IUPAC name of 3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile (CID 175548622) is 3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile.
What is the SMILES notation for 3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile?
The canonical SMILES for 3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile is CCCCCCCC(CC)c1cccc(C#N)c1Oc1ccc2ncncc2c1.
What is the InChIKey of 3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile?
The InChIKey is VUEKJWLEKILLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-3-5-6-7-8-10-19(4-2)23-12-9-11-20(16-26)25(23)29-22-13-14-24-21(15-22)17-27-18-28-24/h9,11-15,17-19H,3-8,10H2,1-2H3.
What are the key properties of 3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile?
3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile has a molecular weight of 387.53 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decan-3-yl-2-quinazolin-6-yloxybenzonitrile is sourced from PubChem (CID 175548622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).