bis[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-3-imidazol-1-ylprop-1-enyl] oxalate

C40H30Cl4N4O6 — CID 57052475

About bis[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-3-imidazol-1-ylprop-1-enyl] oxalate

bis[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-3-imidazol-1-ylprop-1-enyl] oxalate (PubChem CID 57052475) has the molecular formula C40H30Cl4N4O6 and a molecular weight of 804.51 g/mol. Its IUPAC name is bis[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-3-imidazol-1-ylprop-1-enyl] oxalate.

Molecular Properties

• Compound Name: bis[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-3-imidazol-1-ylprop-1-enyl] oxalate
• PubChem CID: 57052475
• Molecular Formula: C40H30Cl4N4O6
• Molecular Weight: 804.51 g/mol
• Exact Mass: 802.09
• IUPAC Name: bis[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-3-imidazol-1-ylprop-1-enyl] oxalate
• SMILES: O=C(OC=C(Cn1ccnc1)c1ccccc1OCc1ccc(Cl)cc1Cl)C(=O)OC=C(Cn1ccnc1)c1ccccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C40H30Cl4N4O6/c41-31-11-9-27(35(43)17-31)21-51-37-7-3-1-5-33(37)29(19-47-15-13-45-25-47)23-53-39(49)40(50)54-24-30(20-48-16-14-46-26-48)34-6-2-4-8-38(34)52-22-28-10-12-32(42)18-36(28)44/h1-18,23-26H,19-22H2
• InChIKey: QAKKTGRIKKAUBW-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 106.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.51
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-3-imidazol-1-ylprop-1-enyl] oxalate?

The IUPAC name of bis[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-3-imidazol-1-ylprop-1-enyl] oxalate (CID 57052475) is bis[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-3-imidazol-1-ylprop-1-enyl] oxalate.

What is the SMILES notation for bis[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-3-imidazol-1-ylprop-1-enyl] oxalate?

The canonical SMILES for bis[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-3-imidazol-1-ylprop-1-enyl] oxalate is O=C(OC=C(Cn1ccnc1)c1ccccc1OCc1ccc(Cl)cc1Cl)C(=O)OC=C(Cn1ccnc1)c1ccccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of bis[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-3-imidazol-1-ylprop-1-enyl] oxalate?

The InChIKey is QAKKTGRIKKAUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30Cl4N4O6/c41-31-11-9-27(35(43)17-31)21-51-37-7-3-1-5-33(37)29(19-47-15-13-45-25-47)23-53-39(49)40(50)54-24-30(20-48-16-14-46-26-48)34-6-2-4-8-38(34)52-22-28-10-12-32(42)18-36(28)44/h1-18,23-26H,19-22H2.

What are the key properties of bis[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-3-imidazol-1-ylprop-1-enyl] oxalate?

bis[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-3-imidazol-1-ylprop-1-enyl] oxalate has a molecular weight of 804.51 g/mol, XLogP of 9.72, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-3-imidazol-1-ylprop-1-enyl] oxalate is sourced from PubChem (CID 57052475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).