ethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate

C16H19NO5 — CID 82025187

IUPACethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
SMILESCCOC(=O)C(CC)N1C(=O)C(C)Oc2ccc(C=O)cc21
InChIInChI=1S/C16H19NO5/c1-4-12(16(20)21-5-2)17-13-8-11(9-18)6-7-14(13)22-10(3)15(17)19/h6-10,12H,4-5H2,1-3H3
InChIKeyQPPBUSYNMWPLDI-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.95
Rot. Bonds5

About ethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate

ethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate (PubChem CID 82025187) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
PubChem CID82025187
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nameethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
SMILESCCOC(=O)C(CC)N1C(=O)C(C)Oc2ccc(C=O)cc21
InChIInChI=1S/C16H19NO5/c1-4-12(16(20)21-5-2)17-13-8-11(9-18)6-7-14(13)22-10(3)15(17)19/h6-10,12H,4-5H2,1-3H3
InChIKeyQPPBUSYNMWPLDI-UHFFFAOYSA-N
XLogP1.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82142720
4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026249
2-methyl-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde
CID 82025247
ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 7242054
2-methyl-4-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82025240
ethyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338897
4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452316
2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82063434
6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
CID 117039853
4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 82143012
2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82025341
6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82019447

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate?
The IUPAC name of ethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate (CID 82025187) is ethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate.
What is the SMILES notation for ethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate?
The canonical SMILES for ethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate is CCOC(=O)C(CC)N1C(=O)C(C)Oc2ccc(C=O)cc21.
What is the InChIKey of ethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate?
The InChIKey is QPPBUSYNMWPLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-4-12(16(20)21-5-2)17-13-8-11(9-18)6-7-14(13)22-10(3)15(17)19/h6-10,12H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate?
ethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate has a molecular weight of 305.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate is sourced from PubChem (CID 82025187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).