(4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate

C23H17NO5 — CID 18837606

IUPAC(4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1CC(=O)Oc2ccccc21)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H17NO5/c25-21(14-24-15-22(26)29-20-9-5-4-8-19(20)24)28-18-12-10-17(11-13-18)23(27)16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyAEDKVJBDZGHTFU-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.25
Rot. Bonds5

About (4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate

(4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate (PubChem CID 18837606) has the molecular formula C23H17NO5 and a molecular weight of 387.39 g/mol. Its IUPAC name is (4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name(4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
PubChem CID18837606
Molecular FormulaC23H17NO5
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Name(4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1CC(=O)Oc2ccccc21)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H17NO5/c25-21(14-24-15-22(26)29-20-9-5-4-8-19(20)24)28-18-12-10-17(11-13-18)23(27)16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyAEDKVJBDZGHTFU-UHFFFAOYSA-N
XLogP3.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 9095434
[2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
CID 750758
[2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
CID 3236031
N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837568
(4-benzoylphenyl) 2-aminoacetate
CID 174837870
2-(N-[2-(4-benzoylphenoxy)-2-oxoethyl]anilino)acetic acid
CID 59772116
N-(4-methylpiperazin-1-yl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39061333
N-(4-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837567
(4-benzamidophenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26698654
methyl 2-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39058834
N-(furan-2-ylmethyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 2145420
2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39058832

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of (4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate (CID 18837606) is (4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for (4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for (4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate is O=C(CN1CC(=O)Oc2ccccc21)Oc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
The InChIKey is AEDKVJBDZGHTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5/c25-21(14-24-15-22(26)29-20-9-5-4-8-19(20)24)28-18-12-10-17(11-13-18)23(27)16-6-2-1-3-7-16/h1-13H,14-15H2.
What are the key properties of (4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
(4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate has a molecular weight of 387.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 18837606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).