3-[4-(4-ethoxyphenoxy)butyl]quinazolin-4-one

C20H22N2O3 — CID 2582718

IUPAC3-[4-(4-ethoxyphenoxy)butyl]quinazolin-4-one
SMILESCCOc1ccc(OCCCCn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C20H22N2O3/c1-2-24-16-9-11-17(12-10-16)25-14-6-5-13-22-15-21-19-8-4-3-7-18(19)20(22)23/h3-4,7-12,15H,2,5-6,13-14H2,1H3
InChIKeySNYAVDPXKJVTOK-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.65
Rot. Bonds8

About 3-[4-(4-ethoxyphenoxy)butyl]quinazolin-4-one

3-[4-(4-ethoxyphenoxy)butyl]quinazolin-4-one (PubChem CID 2582718) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[4-(4-ethoxyphenoxy)butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-(4-ethoxyphenoxy)butyl]quinazolin-4-one
PubChem CID2582718
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-[4-(4-ethoxyphenoxy)butyl]quinazolin-4-one
SMILESCCOc1ccc(OCCCCn2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C20H22N2O3/c1-2-24-16-9-11-17(12-10-16)25-14-6-5-13-22-15-21-19-8-4-3-7-18(19)20(22)23/h3-4,7-12,15H,2,5-6,13-14H2,1H3
InChIKeySNYAVDPXKJVTOK-UHFFFAOYSA-N
XLogP3.65
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.65
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-[4-(4-ethoxyphenoxy)butyl]quinazolin-4-one?
The IUPAC name of 3-[4-(4-ethoxyphenoxy)butyl]quinazolin-4-one (CID 2582718) is 3-[4-(4-ethoxyphenoxy)butyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-(4-ethoxyphenoxy)butyl]quinazolin-4-one?
The canonical SMILES for 3-[4-(4-ethoxyphenoxy)butyl]quinazolin-4-one is CCOc1ccc(OCCCCn2cnc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[4-(4-ethoxyphenoxy)butyl]quinazolin-4-one?
The InChIKey is SNYAVDPXKJVTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-2-24-16-9-11-17(12-10-16)25-14-6-5-13-22-15-21-19-8-4-3-7-18(19)20(22)23/h3-4,7-12,15H,2,5-6,13-14H2,1H3.
What are the key properties of 3-[4-(4-ethoxyphenoxy)butyl]quinazolin-4-one?
3-[4-(4-ethoxyphenoxy)butyl]quinazolin-4-one has a molecular weight of 338.41 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethoxyphenoxy)butyl]quinazolin-4-one is sourced from PubChem (CID 2582718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).