3-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-fluorophenyl)imino-1,3-benzoxazin-4-one

C22H14ClFN2O3 — CID 23993009

IUPAC3-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-fluorophenyl)imino-1,3-benzoxazin-4-one
SMILESO=C(Cn1c(=O)c2ccccc2o/c1=N\c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClFN2O3/c23-15-7-5-14(6-8-15)19(27)13-26-21(28)18-3-1-2-4-20(18)29-22(26)25-17-11-9-16(24)10-12-17/h1-12H,13H2/b25-22-
InChIKeyRAUBWUGWLZBFDB-LVWGJNHUSA-N
MW408.82 g/mol
LogP4.50
Rot. Bonds4

About 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-fluorophenyl)imino-1,3-benzoxazin-4-one

3-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-fluorophenyl)imino-1,3-benzoxazin-4-one (PubChem CID 23993009) has the molecular formula C22H14ClFN2O3 and a molecular weight of 408.82 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-fluorophenyl)imino-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-fluorophenyl)imino-1,3-benzoxazin-4-one
PubChem CID23993009
Molecular FormulaC22H14ClFN2O3
Molecular Weight408.82 g/mol
Exact Mass408.07
IUPAC Name3-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-fluorophenyl)imino-1,3-benzoxazin-4-one
SMILESO=C(Cn1c(=O)c2ccccc2o/c1=N\c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClFN2O3/c23-15-7-5-14(6-8-15)19(27)13-26-21(28)18-3-1-2-4-20(18)29-22(26)25-17-11-9-16(24)10-12-17/h1-12H,13H2/b25-22-
InChIKeyRAUBWUGWLZBFDB-LVWGJNHUSA-N
XLogP4.50
TPSA64.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-fluorophenyl)imino-1,3-benzoxazin-4-one?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-fluorophenyl)imino-1,3-benzoxazin-4-one (CID 23993009) is 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-fluorophenyl)imino-1,3-benzoxazin-4-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-fluorophenyl)imino-1,3-benzoxazin-4-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-fluorophenyl)imino-1,3-benzoxazin-4-one is O=C(Cn1c(=O)c2ccccc2o/c1=N\c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-fluorophenyl)imino-1,3-benzoxazin-4-one?
The InChIKey is RAUBWUGWLZBFDB-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H14ClFN2O3/c23-15-7-5-14(6-8-15)19(27)13-26-21(28)18-3-1-2-4-20(18)29-22(26)25-17-11-9-16(24)10-12-17/h1-12H,13H2/b25-22-.
What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-fluorophenyl)imino-1,3-benzoxazin-4-one?
3-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-fluorophenyl)imino-1,3-benzoxazin-4-one has a molecular weight of 408.82 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-(4-fluorophenyl)imino-1,3-benzoxazin-4-one is sourced from PubChem (CID 23993009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).