About 2-[[2-[3-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-2-pyridinyl]-5-methoxyphenoxy]methyl]benzoic acid
2-[[2-[3-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-2-pyridinyl]-5-methoxyphenoxy]methyl]benzoic acid (PubChem CID 15434508) has the molecular formula C32H27NO9
and a molecular weight of 569.57 g/mol. Its IUPAC name is 2-[[2-[3-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-2-pyridinyl]-5-methoxyphenoxy]methyl]benzoic acid.
Molecular Properties
| Compound Name | 2-[[2-[3-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-2-pyridinyl]-5-methoxyphenoxy]methyl]benzoic acid |
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| PubChem CID | 15434508 |
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| Molecular Formula | C32H27NO9 |
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| Molecular Weight | 569.57 g/mol |
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| Exact Mass | 569.17 |
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| IUPAC Name | 2-[[2-[3-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-2-pyridinyl]-5-methoxyphenoxy]methyl]benzoic acid |
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| SMILES | COc1ccc(-c2ncccc2/C=C(\Cc2cc3c(cc2OC)OCO3)C(=O)O)c(OCc2ccccc2C(=O)O)c1 |
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| InChI | InChI=1S/C32H27NO9/c1-38-23-9-10-25(27(15-23)40-17-20-6-3-4-8-24(20)32(36)37)30-19(7-5-11-33-30)12-22(31(34)35)13-21-14-28-29(42-18-41-28)16-26(21)39-2/h3-12,14-16H,13,17-18H2,1-2H3,(H,34,35)(H,36,37)/b22-12+ |
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| InChIKey | PRWLPOJWCRWJOY-WSDLNYQXSA-N |
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| XLogP | 5.48 |
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| TPSA | 133.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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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 | 569.57 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 2-[[2-[3-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-2-pyridinyl]-5-methoxyphenoxy]methyl]benzoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[3-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-2-pyridinyl]-5-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 2-[[2-[3-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-2-pyridinyl]-5-methoxyphenoxy]methyl]benzoic acid (CID 15434508) is 2-[[2-[3-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-2-pyridinyl]-5-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-[3-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-2-pyridinyl]-5-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 2-[[2-[3-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-2-pyridinyl]-5-methoxyphenoxy]methyl]benzoic acid is COc1ccc(-c2ncccc2/C=C(\Cc2cc3c(cc2OC)OCO3)C(=O)O)c(OCc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[2-[3-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-2-pyridinyl]-5-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is PRWLPOJWCRWJOY-WSDLNYQXSA-N. The full InChI is InChI=1S/C32H27NO9/c1-38-23-9-10-25(27(15-23)40-17-20-6-3-4-8-24(20)32(36)37)30-19(7-5-11-33-30)12-22(31(34)35)13-21-14-28-29(42-18-41-28)16-26(21)39-2/h3-12,14-16H,13,17-18H2,1-2H3,(H,34,35)(H,36,37)/b22-12+.
What are the key properties of 2-[[2-[3-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-2-pyridinyl]-5-methoxyphenoxy]methyl]benzoic acid?
2-[[2-[3-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-2-pyridinyl]-5-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 569.57 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[(E)-2-carboxy-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-1-enyl]-2-pyridinyl]-5-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 15434508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).