Decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate

C₂₈H₃₁BrClN₅O₅ — CID 15132508

About Decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate

Decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate (PubChem CID 15132508) has the molecular formula C₂₈H₃₁BrClN₅O₅ and a molecular weight of 632.94 g/mol. Its IUPAC name is decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate.

Molecular Properties

• Compound Name: Decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate
• PubChem CID: 15132508
• Molecular Formula: C₂₈H₃₁BrClN₅O₅
• Molecular Weight: 632.94 g/mol
• Exact Mass: 631.12
• IUPAC Name: decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate
• SMILES: CCCCCCCCCCO/C(=N\C(=O)Nc1ccc(Oc2ncc(Br)cn2)c(Cl)c1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H31BrClN5O5/c1-2-3-4-5-6-7-8-11-16-39-26(22-12-9-10-13-24(22)35(37)38)34-27(36)33-21-14-15-25(23(30)17-21)40-28-31-18-20(29)19-32-28/h9-10,12-15,17-19H,2-8,11,16H2,1H3,(H,33,36)/b34-26-
• InChIKey: VNMMHCCBOJMAPZ-CLIDGEQKSA-N
• XLogP: 8.73
• TPSA: 128.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.94
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 Decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate?

The IUPAC name of Decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate (CID 15132508) is decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate.

What is the SMILES notation for Decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate?

The canonical SMILES for Decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate is CCCCCCCCCCO/C(=N\C(=O)Nc1ccc(Oc2ncc(Br)cn2)c(Cl)c1)c1ccccc1[N+](=O)[O-].

What is the InChIKey of Decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate?

The InChIKey is VNMMHCCBOJMAPZ-CLIDGEQKSA-N. The full InChI is InChI=1S/C28H31BrClN5O5/c1-2-3-4-5-6-7-8-11-16-39-26(22-12-9-10-13-24(22)35(37)38)34-27(36)33-21-14-15-25(23(30)17-21)40-28-31-18-20(29)19-32-28/h9-10,12-15,17-19H,2-8,11,16H2,1H3,(H,33,36)/b34-26-.

What are the key properties of Decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate?

Decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate has a molecular weight of 632.94 g/mol, XLogP of 8.73, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Decyl (1Z)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2-nitrobenzenecarboximidate is sourced from PubChem (CID 15132508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15132508 — identifiers, structure, computed properties (public domain)

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