1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-nitrophenyl)methyl]piperazine

C31H31Cl2N5O5 — CID 13388842

About 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-nitrophenyl)methyl]piperazine

1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 13388842) has the molecular formula C31H31Cl2N5O5 and a molecular weight of 624.53 g/mol. Its IUPAC name is 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

• Compound Name: 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-nitrophenyl)methyl]piperazine
• PubChem CID: 13388842
• Molecular Formula: C31H31Cl2N5O5
• Molecular Weight: 624.53 g/mol
• Exact Mass: 623.17
• IUPAC Name: 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-nitrophenyl)methyl]piperazine
• SMILES: O=[N+]([O-])c1ccc(CN2CCN(c3ccc(OCC4COC(Cn5ccnc5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
• InChI: InChI=1S/C31H31Cl2N5O5/c32-24-3-10-29(30(33)17-24)31(21-36-12-11-34-22-36)42-20-28(43-31)19-41-27-8-6-25(7-9-27)37-15-13-35(14-16-37)18-23-1-4-26(5-2-23)38(39)40/h1-12,17,22,28H,13-16,18-21H2
• InChIKey: KIFXCVYCGKAJKA-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 95.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.53
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-nitrophenyl)methyl]piperazine (CID 13388842) is 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-nitrophenyl)methyl]piperazine.

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

The canonical SMILES for 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1ccc(CN2CCN(c3ccc(OCC4COC(Cn5ccnc5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1.

What is the InChIKey of 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-nitrophenyl)methyl]piperazine?

The InChIKey is KIFXCVYCGKAJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O5/c32-24-3-10-29(30(33)17-24)31(21-36-12-11-34-22-36)42-20-28(43-31)19-41-27-8-6-25(7-9-27)37-15-13-35(14-16-37)18-23-1-4-26(5-2-23)38(39)40/h1-12,17,22,28H,13-16,18-21H2.

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

1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 624.53 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 13388842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).