About [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 126186577) has the molecular formula C29H15Cl3N2O8
and a molecular weight of 625.80 g/mol. Its IUPAC name is [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate.
Molecular Properties
| Compound Name | [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate |
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| PubChem CID | 126186577 |
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| Molecular Formula | C29H15Cl3N2O8 |
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| Molecular Weight | 625.80 g/mol |
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| Exact Mass | 623.99 |
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| IUPAC Name | [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate |
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| SMILES | O=C(COC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C29H15Cl3N2O8/c30-21-2-1-3-24(34(39)40)26(21)42-18-10-6-15(7-11-18)25(35)14-41-29(38)16-4-8-17(9-5-16)33-27(36)19-12-22(31)23(32)13-20(19)28(33)37/h1-13H,14H2 |
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| InChIKey | WEIUKIINBZXAAC-UHFFFAOYSA-N |
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| XLogP | 7.19 |
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| TPSA | 133.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 625.80 |
| LogP ≤ 5 | 7.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate (CID 126186577) is [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate is O=C(COC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is WEIUKIINBZXAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15Cl3N2O8/c30-21-2-1-3-24(34(39)40)26(21)42-18-10-6-15(7-11-18)25(35)14-41-29(38)16-4-8-17(9-5-16)33-27(36)19-12-22(31)23(32)13-20(19)28(33)37/h1-13H,14H2.
What are the key properties of [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?
[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 625.80 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 126186577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).