ethyl 2-(5-methoxy-4-oxo-3H-quinazolin-2-yl)-3-oxobutanoate

C15H16N2O5 — CID 138573190

IUPACethyl 2-(5-methoxy-4-oxo-3H-quinazolin-2-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)c1nc2cccc(OC)c2c(=O)[nH]1
InChIInChI=1S/C15H16N2O5/c1-4-22-15(20)11(8(2)18)13-16-9-6-5-7-10(21-3)12(9)14(19)17-13/h5-7,11H,4H2,1-3H3,(H,16,17,19)
InChIKeyLNGZJYNIDZYKOR-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.17
Rot. Bonds5

About ethyl 2-(5-methoxy-4-oxo-3H-quinazolin-2-yl)-3-oxobutanoate

ethyl 2-(5-methoxy-4-oxo-3H-quinazolin-2-yl)-3-oxobutanoate (PubChem CID 138573190) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is ethyl 2-(5-methoxy-4-oxo-3H-quinazolin-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(5-methoxy-4-oxo-3H-quinazolin-2-yl)-3-oxobutanoate
PubChem CID138573190
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Nameethyl 2-(5-methoxy-4-oxo-3H-quinazolin-2-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)c1nc2cccc(OC)c2c(=O)[nH]1
InChIInChI=1S/C15H16N2O5/c1-4-22-15(20)11(8(2)18)13-16-9-6-5-7-10(21-3)12(9)14(19)17-13/h5-7,11H,4H2,1-3H3,(H,16,17,19)
InChIKeyLNGZJYNIDZYKOR-UHFFFAOYSA-N
XLogP1.17
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-3H-quinazolin-2-yl)methyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 135519948
2-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]-3H-quinazolin-4-one
CID 141537243
5-Methoxyquinazolin-4-ol
CID 135510669
2-[(E)-2-(2-ethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135681137
[2-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]phenyl] acetate
CID 135611370
2-(2-methoxybenzoyl)-3H-quinazolin-4-one
CID 141483892
8-methoxy-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid
CID 12724757
2-Anilino-5-methoxy-3,1-benzoxazin-4-one
CID 44362855
(6E)-6-benzylidene-1-methoxy-8,9-dihydro-7H-pyrido[2,1-b]quinazolin-11-one
CID 44407439
2-Methyl-5-phenoxy-3H-quinazolin-4-one
CID 135410241
4-(7-methoxy-4-oxo-3H-quinazolin-2-yl)butanoic acid
CID 145959861
5-(Benzyloxy)-3,4-dihydroquinazolin-4-one
CID 136227107

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methoxy-4-oxo-3H-quinazolin-2-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(5-methoxy-4-oxo-3H-quinazolin-2-yl)-3-oxobutanoate (CID 138573190) is ethyl 2-(5-methoxy-4-oxo-3H-quinazolin-2-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(5-methoxy-4-oxo-3H-quinazolin-2-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(5-methoxy-4-oxo-3H-quinazolin-2-yl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)c1nc2cccc(OC)c2c(=O)[nH]1.
What is the InChIKey of ethyl 2-(5-methoxy-4-oxo-3H-quinazolin-2-yl)-3-oxobutanoate?
The InChIKey is LNGZJYNIDZYKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-4-22-15(20)11(8(2)18)13-16-9-6-5-7-10(21-3)12(9)14(19)17-13/h5-7,11H,4H2,1-3H3,(H,16,17,19).
What are the key properties of ethyl 2-(5-methoxy-4-oxo-3H-quinazolin-2-yl)-3-oxobutanoate?
ethyl 2-(5-methoxy-4-oxo-3H-quinazolin-2-yl)-3-oxobutanoate has a molecular weight of 304.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methoxy-4-oxo-3H-quinazolin-2-yl)-3-oxobutanoate is sourced from PubChem (CID 138573190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).