1-bromo-2-prop-2-enoxybenzene;1-[chloro-(2-fluorophenyl)methyl]-2-prop-2-enoxybenzene;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methanol;1-[(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;thionyl dichloride

C98H90BrCl3F4N6O13S — CID 165111078

About 1-bromo-2-prop-2-enoxybenzene;1-[chloro-(2-fluorophenyl)methyl]-2-prop-2-enoxybenzene;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methanol;1-[(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;thionyl dichloride

1-bromo-2-prop-2-enoxybenzene;1-[chloro-(2-fluorophenyl)methyl]-2-prop-2-enoxybenzene;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methanol;1-[(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;thionyl dichloride (PubChem CID 165111078) has the molecular formula C98H90BrCl3F4N6O13S and a molecular weight of 1854.15 g/mol. Its IUPAC name is 1-bromo-2-prop-2-enoxybenzene;1-[chloro-(2-fluorophenyl)methyl]-2-prop-2-enoxybenzene;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methanol;1-[(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;thionyl dichloride.

Molecular Properties

• Compound Name: 1-bromo-2-prop-2-enoxybenzene;1-[chloro-(2-fluorophenyl)methyl]-2-prop-2-enoxybenzene;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methanol;1-[(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;thionyl dichloride
• PubChem CID: 165111078
• Molecular Formula: C98H90BrCl3F4N6O13S
• Molecular Weight: 1854.15 g/mol
• Exact Mass: 1850.45
• IUPAC Name: 1-bromo-2-prop-2-enoxybenzene;1-[chloro-(2-fluorophenyl)methyl]-2-prop-2-enoxybenzene;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methanol;1-[(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;thionyl dichloride
• SMILES: C=CCN1CNn2ccc(=O)c(OCc3ccccc3)c2C1=O.C=CCOc1ccccc1Br.C=CCOc1ccccc1C(Cl)c1ccccc1F.C=CCOc1ccccc1C(O)c1ccccc1F.C=CCOc1ccccc1C(c1ccccc1F)N1CN(CC=C)C(=O)c2c(OCc3ccccc3)c(=O)ccn21.O=Cc1ccccc1F.O=S(Cl)Cl
• InChI: InChI=1S/C33H30FN3O4.C17H17N3O3.C16H14ClFO.C16H15FO2.C9H9BrO.C7H5FO.Cl2OS/c1-3-19-35-23-37(30(25-14-8-10-16-27(25)34)26-15-9-11-17-29(26)40-21-4-2)36-20-18-28(38)32(31(36)33(35)39)41-22-24-12-6-5-7-13-24;1-2-9-19-12-18-20-10-8-14(21)16(15(20)17(19)22)23-11-13-6-4-3-5-7-13;1-2-11-19-15-10-6-4-8-13(15)16(17)12-7-3-5-9-14(12)18;1-2-11-19-15-10-6-4-8-13(15)16(18)12-7-3-5-9-14(12)17;1-2-7-11-9-6-4-3-5-8(9)10;8-7-4-2-1-3-6(7)5-9;1-4(2)3/h3-18,20,30H,1-2,19,21-23H2;2-8,10,18H,1,9,11-12H2;2-10,16H,1,11H2;2-10,16,18H,1,11H2;2-6H,1,7H2;1-5H
• InChIKey: ZYMMXWYCGTYVHO-UHFFFAOYSA-N
• XLogP: 20.91
• TPSA: 209.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1854.15
LogP ≤ 5	20.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-prop-2-enoxybenzene;1-[chloro-(2-fluorophenyl)methyl]-2-prop-2-enoxybenzene;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methanol;1-[(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;thionyl dichloride?

The IUPAC name of 1-bromo-2-prop-2-enoxybenzene;1-[chloro-(2-fluorophenyl)methyl]-2-prop-2-enoxybenzene;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methanol;1-[(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;thionyl dichloride (CID 165111078) is 1-bromo-2-prop-2-enoxybenzene;1-[chloro-(2-fluorophenyl)methyl]-2-prop-2-enoxybenzene;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methanol;1-[(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;thionyl dichloride.

What is the SMILES notation for 1-bromo-2-prop-2-enoxybenzene;1-[chloro-(2-fluorophenyl)methyl]-2-prop-2-enoxybenzene;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methanol;1-[(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;thionyl dichloride?

The canonical SMILES for 1-bromo-2-prop-2-enoxybenzene;1-[chloro-(2-fluorophenyl)methyl]-2-prop-2-enoxybenzene;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methanol;1-[(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;thionyl dichloride is C=CCN1CNn2ccc(=O)c(OCc3ccccc3)c2C1=O.C=CCOc1ccccc1Br.C=CCOc1ccccc1C(Cl)c1ccccc1F.C=CCOc1ccccc1C(O)c1ccccc1F.C=CCOc1ccccc1C(c1ccccc1F)N1CN(CC=C)C(=O)c2c(OCc3ccccc3)c(=O)ccn21.O=Cc1ccccc1F.O=S(Cl)Cl.

What is the InChIKey of 1-bromo-2-prop-2-enoxybenzene;1-[chloro-(2-fluorophenyl)methyl]-2-prop-2-enoxybenzene;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methanol;1-[(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;thionyl dichloride?

The InChIKey is ZYMMXWYCGTYVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O4.C17H17N3O3.C16H14ClFO.C16H15FO2.C9H9BrO.C7H5FO.Cl2OS/c1-3-19-35-23-37(30(25-14-8-10-16-27(25)34)26-15-9-11-17-29(26)40-21-4-2)36-20-18-28(38)32(31(36)33(35)39)41-22-24-12-6-5-7-13-24;1-2-9-19-12-18-20-10-8-14(21)16(15(20)17(19)22)23-11-13-6-4-3-5-7-13;1-2-11-19-15-10-6-4-8-13(15)16(17)12-7-3-5-9-14(12)18;1-2-11-19-15-10-6-4-8-13(15)16(18)12-7-3-5-9-14(12)17;1-2-7-11-9-6-4-3-5-8(9)10;8-7-4-2-1-3-6(7)5-9;1-4(2)3/h3-18,20,30H,1-2,19,21-23H2;2-8,10,18H,1,9,11-12H2;2-10,16H,1,11H2;2-10,16,18H,1,11H2;2-6H,1,7H2;1-5H;.

What are the key properties of 1-bromo-2-prop-2-enoxybenzene;1-[chloro-(2-fluorophenyl)methyl]-2-prop-2-enoxybenzene;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methanol;1-[(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;thionyl dichloride?

1-bromo-2-prop-2-enoxybenzene;1-[chloro-(2-fluorophenyl)methyl]-2-prop-2-enoxybenzene;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methanol;1-[(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;thionyl dichloride has a molecular weight of 1854.15 g/mol, XLogP of 20.91, 30 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-prop-2-enoxybenzene;1-[chloro-(2-fluorophenyl)methyl]-2-prop-2-enoxybenzene;2-fluorobenzaldehyde;(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methanol;1-[(2-fluorophenyl)-(2-prop-2-enoxyphenyl)methyl]-5-phenylmethoxy-3-prop-2-enyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-phenylmethoxy-3-prop-2-enyl-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione;thionyl dichloride is sourced from PubChem (CID 165111078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).