[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C26H22ClN3O8 — CID 3955740

About [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 3955740) has the molecular formula C26H22ClN3O8 and a molecular weight of 539.93 g/mol. Its IUPAC name is [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

• Compound Name: [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
• PubChem CID: 3955740
• Molecular Formula: C26H22ClN3O8
• Molecular Weight: 539.93 g/mol
• Exact Mass: 539.11
• IUPAC Name: [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
• SMILES: CC(OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C(=O)c2ccco2)CC1
• InChI: InChI=1S/C26H22ClN3O8/c1-16(24(32)28-10-12-29(13-11-28)25(33)22-7-4-14-37-22)38-26(34)19-6-3-2-5-18(19)23(31)17-8-9-20(27)21(15-17)30(35)36/h2-9,14-16H,10-13H2,1H3
• InChIKey: ZMGUTOOPNFJVFQ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 140.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.93
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?

The IUPAC name of [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 3955740) is [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

What is the SMILES notation for [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?

The canonical SMILES for [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate is CC(OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C(=O)c2ccco2)CC1.

What is the InChIKey of [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?

The InChIKey is ZMGUTOOPNFJVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O8/c1-16(24(32)28-10-12-29(13-11-28)25(33)22-7-4-14-37-22)38-26(34)19-6-3-2-5-18(19)23(31)17-8-9-20(27)21(15-17)30(35)36/h2-9,14-16H,10-13H2,1H3.

What are the key properties of [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?

[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 539.93 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 3955740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).