1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid

C30H36ClN5O8 — CID 19813108

About 1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid

1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid (PubChem CID 19813108) has the molecular formula C30H36ClN5O8 and a molecular weight of 630.10 g/mol. Its IUPAC name is 1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid
• PubChem CID: 19813108
• Molecular Formula: C30H36ClN5O8
• Molecular Weight: 630.10 g/mol
• Exact Mass: 629.23
• IUPAC Name: 1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid
• SMILES: CCC(=O)C(=O)N1CCN(c2ccc(OCC3COC(CCc4ccc(Cl)cc4)(Cn4ccnc4)O3)cc2)CC1.O=[N+]([O-])O
• InChI: InChI=1S/C30H35ClN4O5.HNO3/c1-2-28(36)29(37)35-17-15-34(16-18-35)25-7-9-26(10-8-25)38-19-27-20-39-30(40-27,21-33-14-13-32-22-33)12-11-23-3-5-24(31)6-4-23;2-1(3)4/h3-10,13-14,22,27H,2,11-12,15-21H2,1H3;(H,2,3,4)
• InChIKey: IRFKCNYGNHGMFA-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 149.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.10
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid?

The IUPAC name of 1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid (CID 19813108) is 1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid.

What is the SMILES notation for 1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid?

The canonical SMILES for 1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid is CCC(=O)C(=O)N1CCN(c2ccc(OCC3COC(CCc4ccc(Cl)cc4)(Cn4ccnc4)O3)cc2)CC1.O=[N+]([O-])O.

What is the InChIKey of 1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid?

The InChIKey is IRFKCNYGNHGMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O5.HNO3/c1-2-28(36)29(37)35-17-15-34(16-18-35)25-7-9-26(10-8-25)38-19-27-20-39-30(40-27,21-33-14-13-32-22-33)12-11-23-3-5-24(31)6-4-23;2-1(3)4/h3-10,13-14,22,27H,2,11-12,15-21H2,1H3;(H,2,3,4).

What are the key properties of 1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid?

1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid has a molecular weight of 630.10 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]butane-1,2-dione;nitric acid is sourced from PubChem (CID 19813108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).