1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea;ethaneperoxoic acid

C45H45Cl2F2N7O8 — CID 158605816

About 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea;ethaneperoxoic acid

1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea;ethaneperoxoic acid (PubChem CID 158605816) has the molecular formula C45H45Cl2F2N7O8 and a molecular weight of 920.80 g/mol. Its IUPAC name is 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea;ethaneperoxoic acid.

Molecular Properties

• Compound Name: 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea;ethaneperoxoic acid
• PubChem CID: 158605816
• Molecular Formula: C45H45Cl2F2N7O8
• Molecular Weight: 920.80 g/mol
• Exact Mass: 919.27
• IUPAC Name: 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea;ethaneperoxoic acid
• SMILES: CC(=O)OO.CCNC(=O)N=c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1O.CCNC(=O)Nc1ncc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1
• InChI: InChI=1S/C22H21ClFN3O3.C21H20ClFN4O2.C2H4O3/c1-3-25-22(28)26-19-10-7-14(13-27(19)29)11-16-8-9-18(30-2)20(21(16)24)15-5-4-6-17(23)12-15;1-3-24-21(28)27-20-25-11-13(12-26-20)9-15-7-8-17(29-2)18(19(15)23)14-5-4-6-16(22)10-14;1-2(3)5-4/h4-10,12-13,29H,3,11H2,1-2H3,(H,25,28);4-8,10-12H,3,9H2,1-2H3,(H2,24,25,26,27,28);4H,1H3
• InChIKey: QLGKGFGQFDGYMA-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 198.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.80
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea;ethaneperoxoic acid?

The IUPAC name of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea;ethaneperoxoic acid (CID 158605816) is 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea;ethaneperoxoic acid.

What is the SMILES notation for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea;ethaneperoxoic acid?

The canonical SMILES for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea;ethaneperoxoic acid is CC(=O)OO.CCNC(=O)N=c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1O.CCNC(=O)Nc1ncc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1.

What is the InChIKey of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea;ethaneperoxoic acid?

The InChIKey is QLGKGFGQFDGYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3.C21H20ClFN4O2.C2H4O3/c1-3-25-22(28)26-19-10-7-14(13-27(19)29)11-16-8-9-18(30-2)20(21(16)24)15-5-4-6-17(23)12-15;1-3-24-21(28)27-20-25-11-13(12-26-20)9-15-7-8-17(29-2)18(19(15)23)14-5-4-6-16(22)10-14;1-2(3)5-4/h4-10,12-13,29H,3,11H2,1-2H3,(H,25,28);4-8,10-12H,3,9H2,1-2H3,(H2,24,25,26,27,28);4H,1H3.

What are the key properties of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea;ethaneperoxoic acid?

1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea;ethaneperoxoic acid has a molecular weight of 920.80 g/mol, XLogP of 9.11, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2-pyridinylidene]-3-ethylurea;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-3-ethylurea;ethaneperoxoic acid is sourced from PubChem (CID 158605816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).