3-[4-(2,4,6-trimethylphenoxy)butyl]quinazolin-4-one

C21H24N2O2 — CID 2216661

IUPAC3-[4-(2,4,6-trimethylphenoxy)butyl]quinazolin-4-one
SMILESCc1cc(C)c(OCCCCn2cnc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C21H24N2O2/c1-15-12-16(2)20(17(3)13-15)25-11-7-6-10-23-14-22-19-9-5-4-8-18(19)21(23)24/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3
InChIKeyKQCZXYHWTUJZPY-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.18
Rot. Bonds6

About 3-[4-(2,4,6-trimethylphenoxy)butyl]quinazolin-4-one

3-[4-(2,4,6-trimethylphenoxy)butyl]quinazolin-4-one (PubChem CID 2216661) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[4-(2,4,6-trimethylphenoxy)butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(2,4,6-trimethylphenoxy)butyl]quinazolin-4-one
PubChem CID2216661
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3-[4-(2,4,6-trimethylphenoxy)butyl]quinazolin-4-one
SMILESCc1cc(C)c(OCCCCn2cnc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C21H24N2O2/c1-15-12-16(2)20(17(3)13-15)25-11-7-6-10-23-14-22-19-9-5-4-8-18(19)21(23)24/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3
InChIKeyKQCZXYHWTUJZPY-UHFFFAOYSA-N
XLogP4.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4,6-trimethylphenoxy)butyl]quinazolin-4-one?
The IUPAC name of 3-[4-(2,4,6-trimethylphenoxy)butyl]quinazolin-4-one (CID 2216661) is 3-[4-(2,4,6-trimethylphenoxy)butyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-(2,4,6-trimethylphenoxy)butyl]quinazolin-4-one?
The canonical SMILES for 3-[4-(2,4,6-trimethylphenoxy)butyl]quinazolin-4-one is Cc1cc(C)c(OCCCCn2cnc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 3-[4-(2,4,6-trimethylphenoxy)butyl]quinazolin-4-one?
The InChIKey is KQCZXYHWTUJZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15-12-16(2)20(17(3)13-15)25-11-7-6-10-23-14-22-19-9-5-4-8-18(19)21(23)24/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3.
What are the key properties of 3-[4-(2,4,6-trimethylphenoxy)butyl]quinazolin-4-one?
3-[4-(2,4,6-trimethylphenoxy)butyl]quinazolin-4-one has a molecular weight of 336.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4,6-trimethylphenoxy)butyl]quinazolin-4-one is sourced from PubChem (CID 2216661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).