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

C27H30Cl2N4O3 — CID 54320612

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

1-[4-[4-[2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 54320612) has the molecular formula C27H30Cl2N4O3 and a molecular weight of 529.47 g/mol. Its IUPAC name is 1-[4-[4-[2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethyl]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 54320612
• Molecular Formula: C27H30Cl2N4O3
• Molecular Weight: 529.47 g/mol
• Exact Mass: 528.17
• IUPAC Name: 1-[4-[4-[2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethyl]phenyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ccc(CCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
• InChI: InChI=1S/C27H30Cl2N4O3/c1-20(34)32-12-14-33(15-13-32)23-6-2-21(3-7-23)4-8-24-17-35-27(36-24,18-31-11-10-30-19-31)25-9-5-22(28)16-26(25)29/h2-3,5-7,9-11,16,19,24H,4,8,12-15,17-18H2,1H3
• InChIKey: SRJIANUUOGAPEZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethyl]phenyl]piperazin-1-yl]ethanone (CID 54320612) is 1-[4-[4-[2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethyl]phenyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[4-[2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.

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

The InChIKey is SRJIANUUOGAPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O3/c1-20(34)32-12-14-33(15-13-32)23-6-2-21(3-7-23)4-8-24-17-35-27(36-24,18-31-11-10-30-19-31)25-9-5-22(28)16-26(25)29/h2-3,5-7,9-11,16,19,24H,4,8,12-15,17-18H2,1H3.

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

1-[4-[4-[2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 529.47 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 54320612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).