3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one

C20H22N2O2 — CID 54780173

IUPAC3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one
SMILESC=CCOc1ccc(C2(C)Nc3ccccc3C(=O)N2CC)cc1
InChIInChI=1S/C20H22N2O2/c1-4-14-24-16-12-10-15(11-13-16)20(3)21-18-9-7-6-8-17(18)19(23)22(20)5-2/h4,6-13,21H,1,5,14H2,2-3H3
InChIKeyVYUIRVOFUJMKOZ-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.01
Rot. Bonds5

About 3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one

3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one (PubChem CID 54780173) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one
PubChem CID54780173
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one
SMILESC=CCOc1ccc(C2(C)Nc3ccccc3C(=O)N2CC)cc1
InChIInChI=1S/C20H22N2O2/c1-4-14-24-16-12-10-15(11-13-16)20(3)21-18-9-7-6-8-17(18)19(23)22(20)5-2/h4,6-13,21H,1,5,14H2,2-3H3
InChIKeyVYUIRVOFUJMKOZ-UHFFFAOYSA-N
XLogP4.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one?
The IUPAC name of 3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one (CID 54780173) is 3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one.
What is the SMILES notation for 3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one?
The canonical SMILES for 3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one is C=CCOc1ccc(C2(C)Nc3ccccc3C(=O)N2CC)cc1.
What is the InChIKey of 3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one?
The InChIKey is VYUIRVOFUJMKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-4-14-24-16-12-10-15(11-13-16)20(3)21-18-9-7-6-8-17(18)19(23)22(20)5-2/h4,6-13,21H,1,5,14H2,2-3H3.
What are the key properties of 3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one?
3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one has a molecular weight of 322.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-2-(4-prop-2-enoxyphenyl)-1H-quinazolin-4-one is sourced from PubChem (CID 54780173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).