[4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate

C27H22N2O11 — CID 89241621

About [4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate

[4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate (PubChem CID 89241621) has the molecular formula C27H22N2O11 and a molecular weight of 550.48 g/mol. Its IUPAC name is [4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate.

Molecular Properties

• Compound Name: [4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate
• PubChem CID: 89241621
• Molecular Formula: C27H22N2O11
• Molecular Weight: 550.48 g/mol
• Exact Mass: 550.12
• IUPAC Name: [4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate
• SMILES: O=CC=Cc1cc(OC(=O)Cc2cccc(CO[N+](=O)[O-])c2)ccc1OC(=O)Cc1cccc(CO[N+](=O)[O-])c1
• InChI: InChI=1S/C27H22N2O11/c30-11-3-8-23-16-24(39-26(31)14-19-4-1-6-21(12-19)17-37-28(33)34)9-10-25(23)40-27(32)15-20-5-2-7-22(13-20)18-38-29(35)36/h1-13,16H,14-15,17-18H2
• InChIKey: QVGJGGCDPFUYSE-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 174.41 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.48
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate?

The IUPAC name of [4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate (CID 89241621) is [4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate.

What is the SMILES notation for [4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate?

The canonical SMILES for [4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate is O=CC=Cc1cc(OC(=O)Cc2cccc(CO[N+](=O)[O-])c2)ccc1OC(=O)Cc1cccc(CO[N+](=O)[O-])c1.

What is the InChIKey of [4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate?

The InChIKey is QVGJGGCDPFUYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O11/c30-11-3-8-23-16-24(39-26(31)14-19-4-1-6-21(12-19)17-37-28(33)34)9-10-25(23)40-27(32)15-20-5-2-7-22(13-20)18-38-29(35)36/h1-13,16H,14-15,17-18H2.

What are the key properties of [4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate?

[4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate has a molecular weight of 550.48 g/mol, XLogP of 3.61, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate is sourced from PubChem (CID 89241621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).