About 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid
3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid (PubChem CID 54032441) has the molecular formula C33H30O8
and a molecular weight of 554.60 g/mol. Its IUPAC name is 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid |
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| PubChem CID | 54032441 |
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| Molecular Formula | C33H30O8 |
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| Molecular Weight | 554.60 g/mol |
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| Exact Mass | 554.19 |
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| IUPAC Name | 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid |
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| SMILES | COc1ccc(-c2ccccc2C=C(Cc2cc3c(cc2OC)OCO3)C(=O)O)c(OCc2ccccc2CO)c1 |
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| InChI | InChI=1S/C33H30O8/c1-37-26-11-12-28(30(16-26)39-19-23-9-4-3-8-22(23)18-34)27-10-6-5-7-21(27)13-25(33(35)36)14-24-15-31-32(41-20-40-31)17-29(24)38-2/h3-13,15-17,34H,14,18-20H2,1-2H3,(H,35,36) |
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| InChIKey | LGNXBUPTVPQXEC-UHFFFAOYSA-N |
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| XLogP | 5.88 |
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| TPSA | 103.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.60 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid (CID 54032441) is 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid is COc1ccc(-c2ccccc2C=C(Cc2cc3c(cc2OC)OCO3)C(=O)O)c(OCc2ccccc2CO)c1.
What is the InChIKey of 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid?
The InChIKey is LGNXBUPTVPQXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O8/c1-37-26-11-12-28(30(16-26)39-19-23-9-4-3-8-22(23)18-34)27-10-6-5-7-21(27)13-25(33(35)36)14-24-15-31-32(41-20-40-31)17-29(24)38-2/h3-13,15-17,34H,14,18-20H2,1-2H3,(H,35,36).
What are the key properties of 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid?
3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid has a molecular weight of 554.60 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[2-(hydroxymethyl)phenyl]methoxy]-4-methoxyphenyl]phenyl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 54032441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).