About [6'-ethoxy-2-[(E)-(2-methoxyphenyl)methylideneamino]-3-oxospiro[isoindole-1,9'-xanthene]-3'-yl] 2-chlorobenzoate
[6'-ethoxy-2-[(E)-(2-methoxyphenyl)methylideneamino]-3-oxospiro[isoindole-1,9'-xanthene]-3'-yl] 2-chlorobenzoate (PubChem CID 134140651) has the molecular formula C37H27ClN2O6
and a molecular weight of 631.08 g/mol. Its IUPAC name is [6'-ethoxy-2-[(E)-(2-methoxyphenyl)methylideneamino]-3-oxospiro[isoindole-1,9'-xanthene]-3'-yl] 2-chlorobenzoate.
Molecular Properties
| Compound Name | [6'-ethoxy-2-[(E)-(2-methoxyphenyl)methylideneamino]-3-oxospiro[isoindole-1,9'-xanthene]-3'-yl] 2-chlorobenzoate |
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| PubChem CID | 134140651 |
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| Molecular Formula | C37H27ClN2O6 |
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| Molecular Weight | 631.08 g/mol |
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| Exact Mass | 630.16 |
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| IUPAC Name | [6'-ethoxy-2-[(E)-(2-methoxyphenyl)methylideneamino]-3-oxospiro[isoindole-1,9'-xanthene]-3'-yl] 2-chlorobenzoate |
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| SMILES | CCOc1ccc2c(c1)Oc1cc(OC(=O)c3ccccc3Cl)ccc1C21c2ccccc2C(=O)N1/N=C/c1ccccc1OC |
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| InChI | InChI=1S/C37H27ClN2O6/c1-3-44-24-16-18-29-33(20-24)46-34-21-25(45-36(42)27-12-6-8-14-31(27)38)17-19-30(34)37(29)28-13-7-5-11-26(28)35(41)40(37)39-22-23-10-4-9-15-32(23)43-2/h4-22H,3H2,1-2H3/b39-22+ |
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| InChIKey | YJCFLEPICNECQR-WVKHYPTHSA-N |
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| XLogP | 7.85 |
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| TPSA | 86.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 631.08 |
| LogP ≤ 5 | 7.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6'-ethoxy-2-[(E)-(2-methoxyphenyl)methylideneamino]-3-oxospiro[isoindole-1,9'-xanthene]-3'-yl] 2-chlorobenzoate?
The IUPAC name of [6'-ethoxy-2-[(E)-(2-methoxyphenyl)methylideneamino]-3-oxospiro[isoindole-1,9'-xanthene]-3'-yl] 2-chlorobenzoate (CID 134140651) is [6'-ethoxy-2-[(E)-(2-methoxyphenyl)methylideneamino]-3-oxospiro[isoindole-1,9'-xanthene]-3'-yl] 2-chlorobenzoate.
What is the SMILES notation for [6'-ethoxy-2-[(E)-(2-methoxyphenyl)methylideneamino]-3-oxospiro[isoindole-1,9'-xanthene]-3'-yl] 2-chlorobenzoate?
The canonical SMILES for [6'-ethoxy-2-[(E)-(2-methoxyphenyl)methylideneamino]-3-oxospiro[isoindole-1,9'-xanthene]-3'-yl] 2-chlorobenzoate is CCOc1ccc2c(c1)Oc1cc(OC(=O)c3ccccc3Cl)ccc1C21c2ccccc2C(=O)N1/N=C/c1ccccc1OC.
What is the InChIKey of [6'-ethoxy-2-[(E)-(2-methoxyphenyl)methylideneamino]-3-oxospiro[isoindole-1,9'-xanthene]-3'-yl] 2-chlorobenzoate?
The InChIKey is YJCFLEPICNECQR-WVKHYPTHSA-N. The full InChI is InChI=1S/C37H27ClN2O6/c1-3-44-24-16-18-29-33(20-24)46-34-21-25(45-36(42)27-12-6-8-14-31(27)38)17-19-30(34)37(29)28-13-7-5-11-26(28)35(41)40(37)39-22-23-10-4-9-15-32(23)43-2/h4-22H,3H2,1-2H3/b39-22+.
What are the key properties of [6'-ethoxy-2-[(E)-(2-methoxyphenyl)methylideneamino]-3-oxospiro[isoindole-1,9'-xanthene]-3'-yl] 2-chlorobenzoate?
[6'-ethoxy-2-[(E)-(2-methoxyphenyl)methylideneamino]-3-oxospiro[isoindole-1,9'-xanthene]-3'-yl] 2-chlorobenzoate has a molecular weight of 631.08 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-ethoxy-2-[(E)-(2-methoxyphenyl)methylideneamino]-3-oxospiro[isoindole-1,9'-xanthene]-3'-yl] 2-chlorobenzoate is sourced from PubChem (CID 134140651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).