1-(2,4-dichlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea

C33H34Cl4N6O4 — CID 13388790

About 1-(2,4-dichlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea

1-(2,4-dichlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea (PubChem CID 13388790) has the molecular formula C33H34Cl4N6O4 and a molecular weight of 720.49 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea
• PubChem CID: 13388790
• Molecular Formula: C33H34Cl4N6O4
• Molecular Weight: 720.49 g/mol
• Exact Mass: 718.14
• IUPAC Name: 1-(2,4-dichlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea
• SMILES: O=C(NCCN1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H34Cl4N6O4/c34-23-1-7-28(29(36)17-23)33(21-42-11-9-38-22-42)46-20-27(47-33)19-45-26-5-3-25(4-6-26)43-15-13-41(14-16-43)12-10-39-32(44)40-31-8-2-24(35)18-30(31)37/h1-9,11,17-18,22,27H,10,12-16,19-21H2,(H2,39,40,44)
• InChIKey: IBFVMHONNASARX-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 93.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.49
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea?

The IUPAC name of 1-(2,4-dichlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea (CID 13388790) is 1-(2,4-dichlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea?

The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea is O=C(NCCN1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1)Nc1ccc(Cl)cc1Cl.

What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea?

The InChIKey is IBFVMHONNASARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl4N6O4/c34-23-1-7-28(29(36)17-23)33(21-42-11-9-38-22-42)46-20-27(47-33)19-45-26-5-3-25(4-6-26)43-15-13-41(14-16-43)12-10-39-32(44)40-31-8-2-24(35)18-30(31)37/h1-9,11,17-18,22,27H,10,12-16,19-21H2,(H2,39,40,44).

What are the key properties of 1-(2,4-dichlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea?

1-(2,4-dichlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea has a molecular weight of 720.49 g/mol, XLogP of 6.79, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-3-[2-[4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 13388790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).