6-[(E)-3-phenylprop-2-enoyl]-4H-1,4-benzoxazin-3-one

C17H13NO3 — CID 6262674

IUPAC6-[(E)-3-phenylprop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)/C=C/c3ccccc3)cc2N1
InChIInChI=1S/C17H13NO3/c19-15(8-6-12-4-2-1-3-5-12)13-7-9-16-14(10-13)18-17(20)11-21-16/h1-10H,11H2,(H,18,20)/b8-6+
InChIKeyIIWMHLDFNYUVNR-SOFGYWHQSA-N
MW279.29 g/mol
LogP2.91
Rot. Bonds3

About 6-[(E)-3-phenylprop-2-enoyl]-4H-1,4-benzoxazin-3-one

6-[(E)-3-phenylprop-2-enoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 6262674) has the molecular formula C17H13NO3 and a molecular weight of 279.29 g/mol. Its IUPAC name is 6-[(E)-3-phenylprop-2-enoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(E)-3-phenylprop-2-enoyl]-4H-1,4-benzoxazin-3-one
PubChem CID6262674
Molecular FormulaC17H13NO3
Molecular Weight279.29 g/mol
Exact Mass279.09
IUPAC Name6-[(E)-3-phenylprop-2-enoyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)/C=C/c3ccccc3)cc2N1
InChIInChI=1S/C17H13NO3/c19-15(8-6-12-4-2-1-3-5-12)13-7-9-16-14(10-13)18-17(20)11-21-16/h1-10H,11H2,(H,18,20)/b8-6+
InChIKeyIIWMHLDFNYUVNR-SOFGYWHQSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-phenylprop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(E)-3-phenylprop-2-enoyl]-4H-1,4-benzoxazin-3-one (CID 6262674) is 6-[(E)-3-phenylprop-2-enoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(E)-3-phenylprop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(E)-3-phenylprop-2-enoyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)/C=C/c3ccccc3)cc2N1.
What is the InChIKey of 6-[(E)-3-phenylprop-2-enoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IIWMHLDFNYUVNR-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H13NO3/c19-15(8-6-12-4-2-1-3-5-12)13-7-9-16-14(10-13)18-17(20)11-21-16/h1-10H,11H2,(H,18,20)/b8-6+.
What are the key properties of 6-[(E)-3-phenylprop-2-enoyl]-4H-1,4-benzoxazin-3-one?
6-[(E)-3-phenylprop-2-enoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 279.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-phenylprop-2-enoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 6262674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).