[2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C21H14Cl2FNO3 — CID 46195276

IUPAC[2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESO=C(c1cc(F)ccc1Oc1cc(Cl)ccc1Cl)N1CCOc2ccccc21
InChIInChI=1S/C21H14Cl2FNO3/c22-13-5-7-16(23)20(11-13)28-18-8-6-14(24)12-15(18)21(26)25-9-10-27-19-4-2-1-3-17(19)25/h1-8,11-12H,9-10H2
InChIKeyLNKNGGXBDCISEO-UHFFFAOYSA-N
MW418.25 g/mol
LogP5.96
Rot. Bonds3

About [2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone

[2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 46195276) has the molecular formula C21H14Cl2FNO3 and a molecular weight of 418.25 g/mol. Its IUPAC name is [2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name[2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID46195276
Molecular FormulaC21H14Cl2FNO3
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Name[2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESO=C(c1cc(F)ccc1Oc1cc(Cl)ccc1Cl)N1CCOc2ccccc21
InChIInChI=1S/C21H14Cl2FNO3/c22-13-5-7-16(23)20(11-13)28-18-8-6-14(24)12-15(18)21(26)25-9-10-27-19-4-2-1-3-17(19)25/h1-8,11-12H,9-10H2
InChIKeyLNKNGGXBDCISEO-UHFFFAOYSA-N
XLogP5.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.25
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of [2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 46195276) is [2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for [2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for [2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is O=C(c1cc(F)ccc1Oc1cc(Cl)ccc1Cl)N1CCOc2ccccc21.
What is the InChIKey of [2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is LNKNGGXBDCISEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FNO3/c22-13-5-7-16(23)20(11-13)28-18-8-6-14(24)12-15(18)21(26)25-9-10-27-19-4-2-1-3-17(19)25/h1-8,11-12H,9-10H2.
What are the key properties of [2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
[2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 418.25 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichlorophenoxy)-5-fluorophenyl]-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 46195276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).