About 7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate
7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate (PubChem CID 170751512) has the molecular formula C23H26N2O11
and a molecular weight of 506.46 g/mol. Its IUPAC name is 7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate.
Molecular Properties
| Compound Name | 7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate |
|---|
| PubChem CID | 170751512 |
|---|
| Molecular Formula | C23H26N2O11 |
|---|
| Molecular Weight | 506.46 g/mol |
|---|
| Exact Mass | 506.15 |
|---|
| IUPAC Name | 7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate |
|---|
| SMILES | C=CC(=O)Oc1cc([N+](=O)[O-])c(C(C)OC(=O)CCCCCC(=O)ON2C(=O)CCC2=O)cc1OC |
|---|
| InChI | InChI=1S/C23H26N2O11/c1-4-21(28)35-18-13-16(25(31)32)15(12-17(18)33-3)14(2)34-22(29)8-6-5-7-9-23(30)36-24-19(26)10-11-20(24)27/h4,12-14H,1,5-11H2,2-3H3 |
|---|
| InChIKey | NKZONGZMTHEIHO-UHFFFAOYSA-N |
|---|
| XLogP | 2.86 |
|---|
| TPSA | 168.65 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 11 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 506.46 |
| LogP ≤ 5 | 2.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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'} |
|---|
Analyze 7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate?
The IUPAC name of 7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate (CID 170751512) is 7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate.
What is the SMILES notation for 7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate?
The canonical SMILES for 7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate is C=CC(=O)Oc1cc([N+](=O)[O-])c(C(C)OC(=O)CCCCCC(=O)ON2C(=O)CCC2=O)cc1OC.
What is the InChIKey of 7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate?
The InChIKey is NKZONGZMTHEIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O11/c1-4-21(28)35-18-13-16(25(31)32)15(12-17(18)33-3)14(2)34-22(29)8-6-5-7-9-23(30)36-24-19(26)10-11-20(24)27/h4,12-14H,1,5-11H2,2-3H3.
What are the key properties of 7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate?
7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate has a molecular weight of 506.46 g/mol, XLogP of 2.86, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[1-(5-methoxy-2-nitro-4-prop-2-enoyloxyphenyl)ethyl] heptanedioate is sourced from PubChem (CID 170751512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).