[4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate

C26H36N2O8 — CID 11202917

About [4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate

[4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate (PubChem CID 11202917) has the molecular formula C26H36N2O8 and a molecular weight of 504.58 g/mol. Its IUPAC name is [4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate.

Molecular Properties

• Compound Name: [4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate
• PubChem CID: 11202917
• Molecular Formula: C26H36N2O8
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.25
• IUPAC Name: [4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate
• SMILES: CC(C)OCCOCc1ccc(OCC(O)CN(C(=O)c2ccc(CO[N+](=O)[O-])cc2)C(C)C)cc1
• InChI: InChI=1S/C26H36N2O8/c1-19(2)27(26(30)23-9-5-22(6-10-23)17-36-28(31)32)15-24(29)18-35-25-11-7-21(8-12-25)16-33-13-14-34-20(3)4/h5-12,19-20,24,29H,13-18H2,1-4H3
• InChIKey: GGCQXNDFNNOTTG-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 120.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate?

The IUPAC name of [4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate (CID 11202917) is [4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate.

What is the SMILES notation for [4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate?

The canonical SMILES for [4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate is CC(C)OCCOCc1ccc(OCC(O)CN(C(=O)c2ccc(CO[N+](=O)[O-])cc2)C(C)C)cc1.

What is the InChIKey of [4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate?

The InChIKey is GGCQXNDFNNOTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O8/c1-19(2)27(26(30)23-9-5-22(6-10-23)17-36-28(31)32)15-24(29)18-35-25-11-7-21(8-12-25)16-33-13-14-34-20(3)4/h5-12,19-20,24,29H,13-18H2,1-4H3.

What are the key properties of [4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate?

[4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate has a molecular weight of 504.58 g/mol, XLogP of 3.63, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylcarbamoyl]phenyl]methyl nitrate is sourced from PubChem (CID 11202917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).