2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid

C17H13NO5 — CID 162659176

IUPAC2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESO=Cc1ccc(-c2cccc3c2OC(=O)CN3CC(=O)O)cc1
InChIInChI=1S/C17H13NO5/c19-10-11-4-6-12(7-5-11)13-2-1-3-14-17(13)23-16(22)9-18(14)8-15(20)21/h1-7,10H,8-9H2,(H,20,21)
InChIKeyVJVGFYNJJXGZCZ-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.98
Rot. Bonds4

About 2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid

2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 162659176) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
PubChem CID162659176
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESO=Cc1ccc(-c2cccc3c2OC(=O)CN3CC(=O)O)cc1
InChIInChI=1S/C17H13NO5/c19-10-11-4-6-12(7-5-11)13-2-1-3-14-17(13)23-16(22)9-18(14)8-15(20)21/h1-7,10H,8-9H2,(H,20,21)
InChIKeyVJVGFYNJJXGZCZ-UHFFFAOYSA-N
XLogP1.98
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid (CID 162659176) is 2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid is O=Cc1ccc(-c2cccc3c2OC(=O)CN3CC(=O)O)cc1.
What is the InChIKey of 2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is VJVGFYNJJXGZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c19-10-11-4-6-12(7-5-11)13-2-1-3-14-17(13)23-16(22)9-18(14)8-15(20)21/h1-7,10H,8-9H2,(H,20,21).
What are the key properties of 2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 311.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-formylphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 162659176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).