2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate

C15H17NO7 — CID 82155498

IUPAC2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCOCCOC(=O)CN1C(=O)COc2c(OC)cc(C=O)cc21
InChIInChI=1S/C15H17NO7/c1-20-3-4-22-14(19)7-16-11-5-10(8-17)6-12(21-2)15(11)23-9-13(16)18/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyBXEXOXKDHSVBJQ-UHFFFAOYSA-N
MW323.30 g/mol
LogP0.42
Rot. Bonds7

About 2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate

2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 82155498) has the molecular formula C15H17NO7 and a molecular weight of 323.30 g/mol. Its IUPAC name is 2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID82155498
Molecular FormulaC15H17NO7
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCOCCOC(=O)CN1C(=O)COc2c(OC)cc(C=O)cc21
InChIInChI=1S/C15H17NO7/c1-20-3-4-22-14(19)7-16-11-5-10(8-17)6-12(21-2)15(11)23-9-13(16)18/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyBXEXOXKDHSVBJQ-UHFFFAOYSA-N
XLogP0.42
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate with MolForge

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Related Compounds

4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82155515
2-methoxyethyl 2-[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338210
4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94761459
3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82155916
4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82155978
(E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid
CID 82155527
methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate
CID 94762694
2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086298
6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
CID 82155558
8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde
CID 82155661
4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156073
3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde
CID 82156069

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of 2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 82155498) is 2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for 2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for 2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate is COCCOC(=O)CN1C(=O)COc2c(OC)cc(C=O)cc21.
What is the InChIKey of 2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is BXEXOXKDHSVBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7/c1-20-3-4-22-14(19)7-16-11-5-10(8-17)6-12(21-2)15(11)23-9-13(16)18/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of 2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate?
2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 323.30 g/mol, XLogP of 0.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 82155498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).