5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one

C21H16BrClN2O3 — CID 167929077

IUPAC5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cccc(NCc3ccccc3Oc3ccc(Cl)cc3Br)c2N1
InChIInChI=1S/C21H16BrClN2O3/c22-15-10-14(23)8-9-18(15)28-17-6-2-1-4-13(17)11-24-16-5-3-7-19-21(16)25-20(26)12-27-19/h1-10,24H,11-12H2,(H,25,26)
InChIKeyPAKPCQUMRYLOOY-UHFFFAOYSA-N
MW459.73 g/mol
LogP5.84
Rot. Bonds5

About 5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one

5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 167929077) has the molecular formula C21H16BrClN2O3 and a molecular weight of 459.73 g/mol. Its IUPAC name is 5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID167929077
Molecular FormulaC21H16BrClN2O3
Molecular Weight459.73 g/mol
Exact Mass458.00
IUPAC Name5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cccc(NCc3ccccc3Oc3ccc(Cl)cc3Br)c2N1
InChIInChI=1S/C21H16BrClN2O3/c22-15-10-14(23)8-9-18(15)28-17-6-2-1-4-13(17)11-24-16-5-3-7-19-21(16)25-20(26)12-27-19/h1-10,24H,11-12H2,(H,25,26)
InChIKeyPAKPCQUMRYLOOY-UHFFFAOYSA-N
XLogP5.84
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.73
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one (CID 167929077) is 5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one is O=C1COc2cccc(NCc3ccccc3Oc3ccc(Cl)cc3Br)c2N1.
What is the InChIKey of 5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is PAKPCQUMRYLOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O3/c22-15-10-14(23)8-9-18(15)28-17-6-2-1-4-13(17)11-24-16-5-3-7-19-21(16)25-20(26)12-27-19/h1-10,24H,11-12H2,(H,25,26).
What are the key properties of 5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one?
5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 459.73 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167929077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).