About [4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate
[4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate (PubChem CID 158988199) has the molecular formula C49H34N2O12
and a molecular weight of 842.81 g/mol. Its IUPAC name is [4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate.
Molecular Properties
| Compound Name | [4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate |
|---|
| PubChem CID | 158988199 |
|---|
| Molecular Formula | C49H34N2O12 |
|---|
| Molecular Weight | 842.81 g/mol |
|---|
| Exact Mass | 842.21 |
|---|
| IUPAC Name | [4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate |
|---|
| SMILES | O=C(Oc1ccccc1)Oc1ccc(CC(=O)c2cc(NC(=O)c3ccc(OC(=O)Oc4ccccc4)cc3)cc(NC(=O)c3ccc(OC(=O)Oc4ccccc4)cc3)c2)cc1 |
|---|
| InChI | InChI=1S/C49H34N2O12/c52-44(28-32-16-22-41(23-17-32)61-47(55)58-38-10-4-1-5-11-38)35-29-36(50-45(53)33-18-24-42(25-19-33)62-48(56)59-39-12-6-2-7-13-39)31-37(30-35)51-46(54)34-20-26-43(27-21-34)63-49(57)60-40-14-8-3-9-15-40/h1-27,29-31H,28H2,(H,50,53)(H,51,54) |
|---|
| InChIKey | XSNCHNQFVCRGPH-UHFFFAOYSA-N |
|---|
| XLogP | 10.35 |
|---|
| TPSA | 181.86 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 12 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 63 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 842.81 |
| LogP ≤ 5 | 10.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
|---|
Analyze [4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate 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 [4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate?
The IUPAC name of [4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate (CID 158988199) is [4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate.
What is the SMILES notation for [4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate?
The canonical SMILES for [4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate is O=C(Oc1ccccc1)Oc1ccc(CC(=O)c2cc(NC(=O)c3ccc(OC(=O)Oc4ccccc4)cc3)cc(NC(=O)c3ccc(OC(=O)Oc4ccccc4)cc3)c2)cc1.
What is the InChIKey of [4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate?
The InChIKey is XSNCHNQFVCRGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2O12/c52-44(28-32-16-22-41(23-17-32)61-47(55)58-38-10-4-1-5-11-38)35-29-36(50-45(53)33-18-24-42(25-19-33)62-48(56)59-39-12-6-2-7-13-39)31-37(30-35)51-46(54)34-20-26-43(27-21-34)63-49(57)60-40-14-8-3-9-15-40/h1-27,29-31H,28H2,(H,50,53)(H,51,54).
What are the key properties of [4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate?
[4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate has a molecular weight of 842.81 g/mol, XLogP of 10.35, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate is sourced from PubChem (CID 158988199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).