3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one

C22H26N2O2 — CID 2300171

IUPAC3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one
SMILESCc1cccc(C(C)(C)C)c1OCCCn1cnc2ccccc2c1=O
InChIInChI=1S/C22H26N2O2/c1-16-9-7-11-18(22(2,3)4)20(16)26-14-8-13-24-15-23-19-12-6-5-10-17(19)21(24)25/h5-7,9-12,15H,8,13-14H2,1-4H3
InChIKeyFIOIZDDVBBBEET-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.47
Rot. Bonds5

About 3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one

3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one (PubChem CID 2300171) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one
PubChem CID2300171
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one
SMILESCc1cccc(C(C)(C)C)c1OCCCn1cnc2ccccc2c1=O
InChIInChI=1S/C22H26N2O2/c1-16-9-7-11-18(22(2,3)4)20(16)26-14-8-13-24-15-23-19-12-6-5-10-17(19)21(24)25/h5-7,9-12,15H,8,13-14H2,1-4H3
InChIKeyFIOIZDDVBBBEET-UHFFFAOYSA-N
XLogP4.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.47
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-[3-(3-methylphenoxy)propyl]quinazolin-4-one
CID 30466913
3-[3-(2,3,5-trimethylphenoxy)propyl]quinazolin-4-one
CID 2216367
3-propylquinazolin-4-one
CID 529124
3-[4-(4-bromo-2-methylphenoxy)butyl]quinazolin-4-one
CID 2299969
3-(4-aminobutyl)quinazolin-4-one
CID 28823941
3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one
CID 16614122
3-(5-aminopentyl)quinazolin-4-one
CID 54965918
3-[2-(2,4-dimethylphenoxy)ethyl]quinazolin-4-one
CID 973535
3-(2,2-dihydroxypropyl)quinazolin-4-one
CID 142014716
3-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethyl]quinazolin-4-one
CID 2216206
3-[3-(3-nitrophenoxy)propyl]quinazolin-4-one
CID 2995196
3-(2-chloroethyl)quinazolin-4-one
CID 4518743

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one?
The IUPAC name of 3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one (CID 2300171) is 3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one?
The canonical SMILES for 3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one is Cc1cccc(C(C)(C)C)c1OCCCn1cnc2ccccc2c1=O.
What is the InChIKey of 3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one?
The InChIKey is FIOIZDDVBBBEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-16-9-7-11-18(22(2,3)4)20(16)26-14-8-13-24-15-23-19-12-6-5-10-17(19)21(24)25/h5-7,9-12,15H,8,13-14H2,1-4H3.
What are the key properties of 3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one?
3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one has a molecular weight of 350.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one is sourced from PubChem (CID 2300171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).