ethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate

C19H19NO5 — CID 12612716

IUPACethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C1c2c(ccc3ccccc23)OC(=O)N1C
InChIInChI=1S/C19H19NO5/c1-4-24-18(22)15(11(2)21)17-16-13-8-6-5-7-12(13)9-10-14(16)25-19(23)20(17)3/h5-10,15,17H,4H2,1-3H3
InChIKeyIUUHGZVMMJEFSR-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.09
Rot. Bonds4

About ethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate

ethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate (PubChem CID 12612716) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is ethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate
PubChem CID12612716
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Nameethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C1c2c(ccc3ccccc23)OC(=O)N1C
InChIInChI=1S/C19H19NO5/c1-4-24-18(22)15(11(2)21)17-16-13-8-6-5-7-12(13)9-10-14(16)25-19(23)20(17)3/h5-10,15,17H,4H2,1-3H3
InChIKeyIUUHGZVMMJEFSR-UHFFFAOYSA-N
XLogP3.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-acetyl-1-diethoxyphosphoryl-1,2-dihydrobenzo[f]chromen-3-one
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ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate
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1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one
CID 101367290
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(1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate (CID 12612716) is ethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)C1c2c(ccc3ccccc23)OC(=O)N1C.
What is the InChIKey of ethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate?
The InChIKey is IUUHGZVMMJEFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-4-24-18(22)15(11(2)21)17-16-13-8-6-5-7-12(13)9-10-14(16)25-19(23)20(17)3/h5-10,15,17H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate?
ethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate has a molecular weight of 341.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 12612716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).