About ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate
ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate (PubChem CID 10485399) has the molecular formula C48H46O10
and a molecular weight of 782.89 g/mol. Its IUPAC name is ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate.
Molecular Properties
| Compound Name | ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate |
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| PubChem CID | 10485399 |
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| Molecular Formula | C48H46O10 |
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| Molecular Weight | 782.89 g/mol |
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| Exact Mass | 782.31 |
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| IUPAC Name | ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate |
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| SMILES | CCOC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OC)c1-c1c(C(=O)OCC)cc(OCc2ccccc2)c(OCc2ccccc2)c1OC |
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| InChI | InChI=1S/C48H46O10/c1-5-53-47(49)37-27-39(55-29-33-19-11-7-12-20-33)43(57-31-35-23-15-9-16-24-35)45(51-3)41(37)42-38(48(50)54-6-2)28-40(56-30-34-21-13-8-14-22-34)44(46(42)52-4)58-32-36-25-17-10-18-26-36/h7-28H,5-6,29-32H2,1-4H3 |
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| InChIKey | WQOKOKWQVQDJMS-UHFFFAOYSA-N |
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| XLogP | 10.04 |
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| TPSA | 107.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 782.89 |
| LogP ≤ 5 | 10.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate?
The IUPAC name of ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate (CID 10485399) is ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate.
What is the SMILES notation for ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate?
The canonical SMILES for ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate is CCOC(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OC)c1-c1c(C(=O)OCC)cc(OCc2ccccc2)c(OCc2ccccc2)c1OC.
What is the InChIKey of ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate?
The InChIKey is WQOKOKWQVQDJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46O10/c1-5-53-47(49)37-27-39(55-29-33-19-11-7-12-20-33)43(57-31-35-23-15-9-16-24-35)45(51-3)41(37)42-38(48(50)54-6-2)28-40(56-30-34-21-13-8-14-22-34)44(46(42)52-4)58-32-36-25-17-10-18-26-36/h7-28H,5-6,29-32H2,1-4H3.
What are the key properties of ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate?
ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate has a molecular weight of 782.89 g/mol, XLogP of 10.04, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-ethoxycarbonyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzoate is sourced from PubChem (CID 10485399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).