[2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate

C18H14FNO5 — CID 750758

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H14FNO5/c19-13-7-5-12(6-8-13)15(21)11-24-17(22)9-20-10-18(23)25-16-4-2-1-3-14(16)20/h1-8H,9-11H2
InChIKeyQHLFRZCKBKHUCS-UHFFFAOYSA-N
MW343.31 g/mol
LogP1.98
Rot. Bonds5

About [2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate

[2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate (PubChem CID 750758) has the molecular formula C18H14FNO5 and a molecular weight of 343.31 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
PubChem CID750758
Molecular FormulaC18H14FNO5
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
SMILESO=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H14FNO5/c19-13-7-5-12(6-8-13)15(21)11-24-17(22)9-20-10-18(23)25-16-4-2-1-3-14(16)20/h1-8H,9-11H2
InChIKeyQHLFRZCKBKHUCS-UHFFFAOYSA-N
XLogP1.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.98
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

[2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
CID 3236031
N-(4-fluorophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837565
(4-benzoylphenyl) 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
CID 18837606
[2-(4-fluorophenyl)-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16587190
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
CID 1217745
[2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4309357
N-benzyl-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837645
4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3952636
N-(3-hydroxypropyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39061019
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321740
[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363316
4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one
CID 150103020

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate (CID 750758) is [2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate is O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
The InChIKey is QHLFRZCKBKHUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO5/c19-13-7-5-12(6-8-13)15(21)11-24-17(22)9-20-10-18(23)25-16-4-2-1-3-14(16)20/h1-8H,9-11H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate has a molecular weight of 343.31 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 750758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).