phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C17H15NO4 — CID 9192012

IUPACphenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)COc2ccccc21)Oc1ccccc1
InChIInChI=1S/C17H15NO4/c19-16-12-21-15-9-5-4-8-14(15)18(16)11-10-17(20)22-13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeyKAKWWUPFPWZWER-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.41
Rot. Bonds4

About phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 9192012) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Namephenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID9192012
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Namephenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)COc2ccccc21)Oc1ccccc1
InChIInChI=1S/C17H15NO4/c19-16-12-21-15-9-5-4-8-14(15)18(16)11-10-17(20)22-13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeyKAKWWUPFPWZWER-UHFFFAOYSA-N
XLogP2.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034
(4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 9095434
[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737413
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate
CID 43627739
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
naphthalen-2-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886677
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737560
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737431
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 9192012) is phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is O=C(CCN1C(=O)COc2ccccc21)Oc1ccccc1.
What is the InChIKey of phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is KAKWWUPFPWZWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c19-16-12-21-15-9-5-4-8-14(15)18(16)11-10-17(20)22-13-6-2-1-3-7-13/h1-9H,10-12H2.
What are the key properties of phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 297.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 9192012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).