3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid

C14H15NO6 — CID 82155916

IUPAC3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCCOc1cc(C=O)cc2c1OCC(=O)N2CCC(=O)O
InChIInChI=1S/C14H15NO6/c1-2-20-11-6-9(7-16)5-10-14(11)21-8-12(17)15(10)4-3-13(18)19/h5-7H,2-4,8H2,1H3,(H,18,19)
InChIKeyQQFZVBORVLSCFU-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.10
Rot. Bonds6

About 3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid

3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 82155916) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID82155916
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Name3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCCOc1cc(C=O)cc2c1OCC(=O)N2CCC(=O)O
InChIInChI=1S/C14H15NO6/c1-2-20-11-6-9(7-16)5-10-14(11)21-8-12(17)15(10)4-3-13(18)19/h5-7H,2-4,8H2,1H3,(H,18,19)
InChIKeyQQFZVBORVLSCFU-UHFFFAOYSA-N
XLogP1.10
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82155978
4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82155515
4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156073
(E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid
CID 82155925
4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82155960
2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 82155498
(E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid
CID 82155527
8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94762266
8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
CID 94762234
3-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82155876
4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94761459
2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82155937

Frequently Asked Questions

What is the IUPAC name of 3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (CID 82155916) is 3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is CCOc1cc(C=O)cc2c1OCC(=O)N2CCC(=O)O.
What is the InChIKey of 3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is QQFZVBORVLSCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c1-2-20-11-6-9(7-16)5-10-14(11)21-8-12(17)15(10)4-3-13(18)19/h5-7H,2-4,8H2,1H3,(H,18,19).
What are the key properties of 3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 293.28 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 82155916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).