1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C28H18Cl2N4O3 — CID 4628103

About 1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4628103) has the molecular formula C28H18Cl2N4O3 and a molecular weight of 529.38 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
• PubChem CID: 4628103
• Molecular Formula: C28H18Cl2N4O3
• Molecular Weight: 529.38 g/mol
• Exact Mass: 528.08
• IUPAC Name: 1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
• SMILES: [H]/N=C1\OC2(c3ccc(Cl)cc3Cl)OC(c3cccc(Oc4ccccc4)c3)C(C#N)(C#N)C1(C#N)C2C
• InChI: InChI=1S/C28H18Cl2N4O3/c1-17-27(16-33)25(34)37-28(17,22-11-10-19(29)13-23(22)30)36-24(26(27,14-31)15-32)18-6-5-9-21(12-18)35-20-7-3-2-4-8-20/h2-13,17,24,34H,1H3/b34-25-
• InChIKey: XSYPZEJONSXUEK-NQUVTRGKSA-N
• XLogP: 6.90
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.38
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

The IUPAC name of 1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4628103) is 1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

The canonical SMILES for 1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3ccc(Cl)cc3Cl)OC(c3cccc(Oc4ccccc4)c3)C(C#N)(C#N)C1(C#N)C2C.

What is the InChIKey of 1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

The InChIKey is XSYPZEJONSXUEK-NQUVTRGKSA-N. The full InChI is InChI=1S/C28H18Cl2N4O3/c1-17-27(16-33)25(34)37-28(17,22-11-10-19(29)13-23(22)30)36-24(26(27,14-31)15-32)18-6-5-9-21(12-18)35-20-7-3-2-4-8-20/h2-13,17,24,34H,1H3/b34-25-.

What are the key properties of 1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?

1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 529.38 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4628103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).