3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid

C17H13NO4 — CID 143179282

IUPAC3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid
SMILESO=C(O)N1C(=O)COc2ccc(C=Cc3ccccc3)cc21
InChIInChI=1S/C17H13NO4/c19-16-11-22-15-9-8-13(10-14(15)18(16)17(20)21)7-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,20,21)
InChIKeySUHDDEGASYAPBT-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.26
Rot. Bonds2

About 3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid

3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid (PubChem CID 143179282) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid.

Molecular Properties

Compound Name3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid
PubChem CID143179282
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid
SMILESO=C(O)N1C(=O)COc2ccc(C=Cc3ccccc3)cc21
InChIInChI=1S/C17H13NO4/c19-16-11-22-15-9-8-13(10-14(15)18(16)17(20)21)7-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,20,21)
InChIKeySUHDDEGASYAPBT-UHFFFAOYSA-N
XLogP3.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-propanoyl-1,4-benzoxazin-3-one
CID 18325679
6-amino-4-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 115139606
4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one
CID 6449466
1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione
CID 115175502
6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid
CID 115169850
acetic acid;stilbene
CID 172803728
(E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide
CID 170647918
methyl 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carboxylate
CID 115190502
(E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide
CID 170647931
4-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one
CID 75953931
4-[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-1,4-benzoxazin-3-one
CID 52919175
6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one
CID 115167767

Frequently Asked Questions

What is the IUPAC name of 3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid?
The IUPAC name of 3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid (CID 143179282) is 3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid.
What is the SMILES notation for 3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid?
The canonical SMILES for 3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid is O=C(O)N1C(=O)COc2ccc(C=Cc3ccccc3)cc21.
What is the InChIKey of 3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid?
The InChIKey is SUHDDEGASYAPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c19-16-11-22-15-9-8-13(10-14(15)18(16)17(20)21)7-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,20,21).
What are the key properties of 3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid?
3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-6-(2-phenylethenyl)-1,4-benzoxazine-4-carboxylic acid is sourced from PubChem (CID 143179282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).