3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one

C20H22N2O2 — CID 2216367

IUPAC3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one
SMILESCc1cc(C)c(C)c(OCCCn2cnc3ccccc3c2=O)c1
InChIInChI=1S/C20H22N2O2/c1-14-11-15(2)16(3)19(12-14)24-10-6-9-22-13-21-18-8-5-4-7-17(18)20(22)23/h4-5,7-8,11-13H,6,9-10H2,1-3H3
InChIKeyWJZXXFYTKUENPE-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.79
Rot. Bonds5

About 3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one

3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one (PubChem CID 2216367) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one
PubChem CID2216367
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one
SMILESCc1cc(C)c(C)c(OCCCn2cnc3ccccc3c2=O)c1
InChIInChI=1S/C20H22N2O2/c1-14-11-15(2)16(3)19(12-14)24-10-6-9-22-13-21-18-8-5-4-7-17(18)20(22)23/h4-5,7-8,11-13H,6,9-10H2,1-3H3
InChIKeyWJZXXFYTKUENPE-UHFFFAOYSA-N
XLogP3.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.79
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

3-[2-(2,4-dimethylphenoxy)ethyl]quinazolin-4-one
CID 973535
3-[3-(3-methylphenoxy)propyl]quinazolin-4-one
CID 30466913
3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one
CID 2299969
3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one
CID 16614122
2-(4-bromophenyl)-3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one
CID 47007241
3-[4-(4-methyl-2-nitrophenoxy)butyl]quinazolin-4-one
CID 2922684
3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one
CID 2300171
3-[2-(4-methyl-2-prop-2-enylphenoxy)ethyl]quinazolin-4-one
CID 762605
3-propylquinazolin-4-one
CID 529124
3-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]quinazolin-4-one
CID 1328560
3-(4-aminobutyl)quinazolin-4-one
CID 28823941
3-(5-aminopentyl)quinazolin-4-one
CID 54965918

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one?
The IUPAC name of 3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one (CID 2216367) is 3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one?
The canonical SMILES for 3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one is Cc1cc(C)c(C)c(OCCCn2cnc3ccccc3c2=O)c1.
What is the InChIKey of 3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one?
The InChIKey is WJZXXFYTKUENPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14-11-15(2)16(3)19(12-14)24-10-6-9-22-13-21-18-8-5-4-7-17(18)20(22)23/h4-5,7-8,11-13H,6,9-10H2,1-3H3.
What are the key properties of 3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one?
3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one has a molecular weight of 322.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one is sourced from PubChem (CID 2216367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).