3-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]quinazolin-4-one

C22H26N2O3 — CID 2216525

IUPAC3-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]quinazolin-4-one
SMILESCC(C)(C)c1ccc(OCCOCCn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C22H26N2O3/c1-22(2,3)17-8-10-18(11-9-17)27-15-14-26-13-12-24-16-23-20-7-5-4-6-19(20)21(24)25/h4-11,16H,12-15H2,1-3H3
InChIKeyUBFTVHQPAFSANP-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.79
Rot. Bonds7

About 3-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]quinazolin-4-one

3-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]quinazolin-4-one (PubChem CID 2216525) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]quinazolin-4-one
PubChem CID2216525
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]quinazolin-4-one
SMILESCC(C)(C)c1ccc(OCCOCCn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C22H26N2O3/c1-22(2,3)17-8-10-18(11-9-17)27-15-14-26-13-12-24-16-23-20-7-5-4-6-19(20)21(24)25/h4-11,16H,12-15H2,1-3H3
InChIKeyUBFTVHQPAFSANP-UHFFFAOYSA-N
XLogP3.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]quinazolin-4-one?
The IUPAC name of 3-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]quinazolin-4-one (CID 2216525) is 3-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]quinazolin-4-one is CC(C)(C)c1ccc(OCCOCCn2cnc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]quinazolin-4-one?
The InChIKey is UBFTVHQPAFSANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-22(2,3)17-8-10-18(11-9-17)27-15-14-26-13-12-24-16-23-20-7-5-4-6-19(20)21(24)25/h4-11,16H,12-15H2,1-3H3.
What are the key properties of 3-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]quinazolin-4-one?
3-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]quinazolin-4-one has a molecular weight of 366.46 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]quinazolin-4-one is sourced from PubChem (CID 2216525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).