(2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate

C21H15NO4 — CID 56827768

IUPAC(2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESO=C1COc2cc(C(=O)Oc3ccccc3-c3ccccc3)ccc2N1
InChIInChI=1S/C21H15NO4/c23-20-13-25-19-12-15(10-11-17(19)22-20)21(24)26-18-9-5-4-8-16(18)14-6-2-1-3-7-14/h1-12H,13H2,(H,22,23)
InChIKeyMKJOBYREFPJJOX-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.90
Rot. Bonds3

About (2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate

(2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate (PubChem CID 56827768) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is (2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Name(2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate
PubChem CID56827768
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name(2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate
SMILESO=C1COc2cc(C(=O)Oc3ccccc3-c3ccccc3)ccc2N1
InChIInChI=1S/C21H15NO4/c23-20-13-25-19-12-15(10-11-17(19)22-20)21(24)26-18-9-5-4-8-16(18)14-6-2-1-3-7-14/h1-12H,13H2,(H,22,23)
InChIKeyMKJOBYREFPJJOX-UHFFFAOYSA-N
XLogP3.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The IUPAC name of (2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate (CID 56827768) is (2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for (2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for (2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate is O=C1COc2cc(C(=O)Oc3ccccc3-c3ccccc3)ccc2N1.
What is the InChIKey of (2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
The InChIKey is MKJOBYREFPJJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c23-20-13-25-19-12-15(10-11-17(19)22-20)21(24)26-18-9-5-4-8-16(18)14-6-2-1-3-7-14/h1-12H,13H2,(H,22,23).
What are the key properties of (2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate?
(2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 3-oxo-4H-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 56827768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).