3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate

C34H37NO19 — CID 70671082

About 3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate

3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate (PubChem CID 70671082) has the molecular formula C34H37NO19 and a molecular weight of 763.66 g/mol. Its IUPAC name is 3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate.

Molecular Properties

• Compound Name: 3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate
• PubChem CID: 70671082
• Molecular Formula: C34H37NO19
• Molecular Weight: 763.66 g/mol
• Exact Mass: 763.20
• IUPAC Name: 3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate
• SMILES: CCCCCOC(=O)COC(=O)c1ccccc1OC(=O)COC(=O)CC(=O)OCC(=O)Oc1ccccc1C(=O)OCC(=O)OCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C34H37NO19/c1-2-3-8-15-46-29(38)19-50-33(42)23-11-4-6-13-25(23)53-31(40)21-48-27(36)18-28(37)49-22-32(41)54-26-14-7-5-12-24(26)34(43)51-20-30(39)47-16-9-10-17-52-35(44)45/h4-7,11-14H,2-3,8-10,15-22H2,1H3
• InChIKey: VRHUHYPESSLBAI-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 262.77 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.66
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate?

The IUPAC name of 3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate (CID 70671082) is 3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate.

What is the SMILES notation for 3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate?

The canonical SMILES for 3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate is CCCCCOC(=O)COC(=O)c1ccccc1OC(=O)COC(=O)CC(=O)OCC(=O)Oc1ccccc1C(=O)OCC(=O)OCCCCO[N+](=O)[O-].

What is the InChIKey of 3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate?

The InChIKey is VRHUHYPESSLBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO19/c1-2-3-8-15-46-29(38)19-50-33(42)23-11-4-6-13-25(23)53-31(40)21-48-27(36)18-28(37)49-22-32(41)54-26-14-7-5-12-24(26)34(43)51-20-30(39)47-16-9-10-17-52-35(44)45/h4-7,11-14H,2-3,8-10,15-22H2,1H3.

What are the key properties of 3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate?

3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate has a molecular weight of 763.66 g/mol, XLogP of 2.25, 24 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate is sourced from PubChem (CID 70671082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).