(4-oxo-2-phenyl-3,1-benzoxazin-7-yl) acetate

C16H11NO4 — CID 683406

IUPAC(4-oxo-2-phenyl-3,1-benzoxazin-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)oc(-c3ccccc3)nc2c1
InChIInChI=1S/C16H11NO4/c1-10(18)20-12-7-8-13-14(9-12)17-15(21-16(13)19)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyLPTVYSBITQDECD-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.78
Rot. Bonds2

About (4-oxo-2-phenyl-3,1-benzoxazin-7-yl) acetate

(4-oxo-2-phenyl-3,1-benzoxazin-7-yl) acetate (PubChem CID 683406) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is (4-oxo-2-phenyl-3,1-benzoxazin-7-yl) acetate.

Molecular Properties

Compound Name(4-oxo-2-phenyl-3,1-benzoxazin-7-yl) acetate
PubChem CID683406
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name(4-oxo-2-phenyl-3,1-benzoxazin-7-yl) acetate
SMILESCC(=O)Oc1ccc2c(=O)oc(-c3ccccc3)nc2c1
InChIInChI=1S/C16H11NO4/c1-10(18)20-12-7-8-13-14(9-12)17-15(21-16(13)19)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyLPTVYSBITQDECD-UHFFFAOYSA-N
XLogP2.78
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Iodophenyl)-6,7-dimethoxy-4H-3,1-benzoxazin-4-one
CID 634264
2-(4-methoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 708717
2-(2-methoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 752387
[2-[(E)-2-(4-oxo-3,1-benzoxazin-2-yl)ethenyl]phenyl] acetate
CID 5291337
[4-oxo-2-[(E)-2-phenylethenyl]-3,1-benzoxazin-6-yl] acetate
CID 5377701
4-[(E)-2-(4-oxo-4H-3,1-benzoxazin-2-yl)ethenyl]phenyl acetate
CID 5718167
4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl acetate
CID 741510
2-(3-methoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 699931
2-(4-ethoxyphenyl)-4H-3,1-benzoxazin-4-one
CID 714792
Acetic acid [2-(2-methylphenyl)-4-oxo-3,1-benzoxazin-7-yl] ester
CID 745995
2-(4-nitrophenyl)-4-oxo-4H-3,1-benzoxazin-7-yl acetate
CID 692758
4-(4-Oxo-4H-3,1-benzoxazin-2-YL)phenyl propanoate
CID 976535

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2-phenyl-3,1-benzoxazin-7-yl) acetate?
The IUPAC name of (4-oxo-2-phenyl-3,1-benzoxazin-7-yl) acetate (CID 683406) is (4-oxo-2-phenyl-3,1-benzoxazin-7-yl) acetate.
What is the SMILES notation for (4-oxo-2-phenyl-3,1-benzoxazin-7-yl) acetate?
The canonical SMILES for (4-oxo-2-phenyl-3,1-benzoxazin-7-yl) acetate is CC(=O)Oc1ccc2c(=O)oc(-c3ccccc3)nc2c1.
What is the InChIKey of (4-oxo-2-phenyl-3,1-benzoxazin-7-yl) acetate?
The InChIKey is LPTVYSBITQDECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-10(18)20-12-7-8-13-14(9-12)17-15(21-16(13)19)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of (4-oxo-2-phenyl-3,1-benzoxazin-7-yl) acetate?
(4-oxo-2-phenyl-3,1-benzoxazin-7-yl) acetate has a molecular weight of 281.27 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2-phenyl-3,1-benzoxazin-7-yl) acetate is sourced from PubChem (CID 683406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).