[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-chlorophenyl)acetate

C18H14ClNO5 — CID 2111668

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-chlorophenyl)acetate
SMILESO=C1COc2ccc(C(=O)COC(=O)Cc3ccc(Cl)cc3)cc2N1
InChIInChI=1S/C18H14ClNO5/c19-13-4-1-11(2-5-13)7-18(23)25-9-15(21)12-3-6-16-14(8-12)20-17(22)10-24-16/h1-6,8H,7,9-10H2,(H,20,22)
InChIKeyATZFFRQNVVSXFM-UHFFFAOYSA-N
MW359.77 g/mol
LogP2.64
Rot. Bonds5

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-chlorophenyl)acetate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-chlorophenyl)acetate (PubChem CID 2111668) has the molecular formula C18H14ClNO5 and a molecular weight of 359.77 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-chlorophenyl)acetate
PubChem CID2111668
Molecular FormulaC18H14ClNO5
Molecular Weight359.77 g/mol
Exact Mass359.06
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-chlorophenyl)acetate
SMILESO=C1COc2ccc(C(=O)COC(=O)Cc3ccc(Cl)cc3)cc2N1
InChIInChI=1S/C18H14ClNO5/c19-13-4-1-11(2-5-13)7-18(23)25-9-15(21)12-3-6-16-14(8-12)20-17(22)10-24-16/h1-6,8H,7,9-10H2,(H,20,22)
InChIKeyATZFFRQNVVSXFM-UHFFFAOYSA-N
XLogP2.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-chlorophenyl)acetate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-chlorophenyl)acetate (CID 2111668) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-chlorophenyl)acetate is O=C1COc2ccc(C(=O)COC(=O)Cc3ccc(Cl)cc3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-chlorophenyl)acetate?
The InChIKey is ATZFFRQNVVSXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO5/c19-13-4-1-11(2-5-13)7-18(23)25-9-15(21)12-3-6-16-14(8-12)20-17(22)10-24-16/h1-6,8H,7,9-10H2,(H,20,22).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-chlorophenyl)acetate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-chlorophenyl)acetate has a molecular weight of 359.77 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 2111668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).