About [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
[3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate (PubChem CID 102185045) has the molecular formula C34H38N2O8
and a molecular weight of 602.68 g/mol. Its IUPAC name is [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate.
Molecular Properties
| Compound Name | [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate |
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| PubChem CID | 102185045 |
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| Molecular Formula | C34H38N2O8 |
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| Molecular Weight | 602.68 g/mol |
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| Exact Mass | 602.26 |
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| IUPAC Name | [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate |
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| SMILES | CCCNC(=O)C1C2OC(C(OC(C)=O)C2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1C(N)=O |
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| InChI | InChI=1S/C34H38N2O8/c1-5-19-36-33(39)27-26(32(35)38)28-30(42-20(2)37)31(29(27)43-28)44-34(21-9-7-6-8-10-21,22-11-15-24(40-3)16-12-22)23-13-17-25(41-4)18-14-23/h6-18,26-31H,5,19H2,1-4H3,(H2,35,38)(H,36,39) |
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| InChIKey | QAAMLXRZPODXBA-UHFFFAOYSA-N |
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| XLogP | 3.34 |
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| TPSA | 135.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 602.68 |
| LogP ≤ 5 | 3.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate?
The IUPAC name of [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate (CID 102185045) is [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate.
What is the SMILES notation for [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate?
The canonical SMILES for [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate is CCCNC(=O)C1C2OC(C(OC(C)=O)C2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1C(N)=O.
What is the InChIKey of [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate?
The InChIKey is QAAMLXRZPODXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O8/c1-5-19-36-33(39)27-26(32(35)38)28-30(42-20(2)37)31(29(27)43-28)44-34(21-9-7-6-8-10-21,22-11-15-24(40-3)16-12-22)23-13-17-25(41-4)18-14-23/h6-18,26-31H,5,19H2,1-4H3,(H2,35,38)(H,36,39).
What are the key properties of [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate?
[3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate has a molecular weight of 602.68 g/mol, XLogP of 3.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(4-methoxyphenyl)-phenylmethoxy]-6-carbamoyl-5-(propylcarbamoyl)-7-oxabicyclo[2.2.1]heptan-2-yl] acetate is sourced from PubChem (CID 102185045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).