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

C19H17NO5 — CID 162659846

IUPAC2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESCOc1ccc(/C=C/c2cccc3c2OC(=O)CN3CC(=O)O)cc1
InChIInChI=1S/C19H17NO5/c1-24-15-9-6-13(7-10-15)5-8-14-3-2-4-16-19(14)25-18(23)12-20(16)11-17(21)22/h2-10H,11-12H2,1H3,(H,21,22)/b8-5+
InChIKeyLGIGAIOVFDWLSY-VMPITWQZSA-N
MW339.35 g/mol
LogP2.68
Rot. Bonds5

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

2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 162659846) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
PubChem CID162659846
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESCOc1ccc(/C=C/c2cccc3c2OC(=O)CN3CC(=O)O)cc1
InChIInChI=1S/C19H17NO5/c1-24-15-9-6-13(7-10-15)5-8-14-3-2-4-16-19(14)25-18(23)12-20(16)11-17(21)22/h2-10H,11-12H2,1H3,(H,21,22)/b8-5+
InChIKeyLGIGAIOVFDWLSY-VMPITWQZSA-N
XLogP2.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid (CID 162659846) is 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid is COc1ccc(/C=C/c2cccc3c2OC(=O)CN3CC(=O)O)cc1.
What is the InChIKey of 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is LGIGAIOVFDWLSY-VMPITWQZSA-N. The full InChI is InChI=1S/C19H17NO5/c1-24-15-9-6-13(7-10-15)5-8-14-3-2-4-16-19(14)25-18(23)12-20(16)11-17(21)22/h2-10H,11-12H2,1H3,(H,21,22)/b8-5+.
What are the key properties of 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 339.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 162659846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).