3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate

C121H109Cl4F2N7O13Si2 — CID 161314207

About 3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate

3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate (PubChem CID 161314207) has the molecular formula C121H109Cl4F2N7O13Si2 and a molecular weight of 2105.22 g/mol. Its IUPAC name is 3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate.

Molecular Properties

• Compound Name: 3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate
• PubChem CID: 161314207
• Molecular Formula: C121H109Cl4F2N7O13Si2
• Molecular Weight: 2105.22 g/mol
• Exact Mass: 2101.63
• IUPAC Name: 3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate
• SMILES: CC(=O)c1ccc(C2=Nc3ccc(C)cc3OC2)cc1.CC(=O)c1ccc(C2=Nc3ccc(Cl)cc3OC2)cc1.CCC#Cc1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1.C[Si](C)(C)CCOC(=O)c1ccc(C2=Nc3ccc(Cl)cc3OC2)cc1.C[Si](C)(C)CCOC(=O)c1cccc(C2=Nc3ccc(F)cc3OC2)c1.Cc1ccc(C2=Nc3ccc(Cl)cc3OC2)cc1.Cc1ccc(C2=Nc3ccc(F)cc3OC2)cc1
• InChI: InChI=1S/C20H22ClNO3Si.C20H22FNO3Si.C18H14ClNO.C17H15NO2.C16H12ClNO2.C15H12ClNO.C15H12FNO/c1-26(2,3)11-10-24-20(23)15-6-4-14(5-7-15)18-13-25-19-12-16(21)8-9-17(19)22-18;1-26(2,3)10-9-24-20(23)15-6-4-5-14(11-15)18-13-25-19-12-16(21)7-8-17(19)22-18;1-2-3-4-13-5-7-14(8-6-13)17-12-21-18-10-9-15(19)11-16(18)20-17;1-11-3-8-15-17(9-11)20-10-16(18-15)14-6-4-13(5-7-14)12(2)19;1-10(19)11-2-4-12(5-3-11)15-9-20-16-8-13(17)6-7-14(16)18-15;2*1-10-2-4-11(5-3-10)14-9-18-15-8-12(16)6-7-13(15)17-14/h4-9,12H,10-11,13H2,1-3H3;4-8,11-12H,9-10,13H2,1-3H3;5-11H,2,12H2,1H3;3-9H,10H2,1-2H3;2-8H,9H2,1H3;2*2-8H,9H2,1H3
• InChIKey: VJGZVNIGGKSGLQ-UHFFFAOYSA-N
• XLogP: 30.37
• TPSA: 237.87 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2105.22
LogP ≤ 5	30.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate?

The IUPAC name of 3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate (CID 161314207) is 3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate.

What is the SMILES notation for 3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate?

The canonical SMILES for 3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate is CC(=O)c1ccc(C2=Nc3ccc(C)cc3OC2)cc1.CC(=O)c1ccc(C2=Nc3ccc(Cl)cc3OC2)cc1.CCC#Cc1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1.C[Si](C)(C)CCOC(=O)c1ccc(C2=Nc3ccc(Cl)cc3OC2)cc1.C[Si](C)(C)CCOC(=O)c1cccc(C2=Nc3ccc(F)cc3OC2)c1.Cc1ccc(C2=Nc3ccc(Cl)cc3OC2)cc1.Cc1ccc(C2=Nc3ccc(F)cc3OC2)cc1.

What is the InChIKey of 3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate?

The InChIKey is VJGZVNIGGKSGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3Si.C20H22FNO3Si.C18H14ClNO.C17H15NO2.C16H12ClNO2.C15H12ClNO.C15H12FNO/c1-26(2,3)11-10-24-20(23)15-6-4-14(5-7-15)18-13-25-19-12-16(21)8-9-17(19)22-18;1-26(2,3)10-9-24-20(23)15-6-4-5-14(11-15)18-13-25-19-12-16(21)7-8-17(19)22-18;1-2-3-4-13-5-7-14(8-6-13)17-12-21-18-10-9-15(19)11-16(18)20-17;1-11-3-8-15-17(9-11)20-10-16(18-15)14-6-4-13(5-7-14)12(2)19;1-10(19)11-2-4-12(5-3-11)15-9-20-16-8-13(17)6-7-14(16)18-15;2*1-10-2-4-11(5-3-10)14-9-18-15-8-12(16)6-7-13(15)17-14/h4-9,12H,10-11,13H2,1-3H3;4-8,11-12H,9-10,13H2,1-3H3;5-11H,2,12H2,1H3;3-9H,10H2,1-2H3;2-8H,9H2,1H3;2*2-8H,9H2,1H3.

What are the key properties of 3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate?

3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate has a molecular weight of 2105.22 g/mol, XLogP of 30.37, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate is sourced from PubChem (CID 161314207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).