About (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid
(E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid (PubChem CID 10143342) has the molecular formula C34H31NO5
and a molecular weight of 533.62 g/mol. Its IUPAC name is (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 10143342 |
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| Molecular Formula | C34H31NO5 |
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| Molecular Weight | 533.62 g/mol |
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| Exact Mass | 533.22 |
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| IUPAC Name | (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid |
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| SMILES | O=C(O)/C=C/c1ccc(-c2cc(CN3C(=O)c4ccccc4C3=O)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1 |
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| InChI | InChI=1S/C34H31NO5/c36-30(37)10-7-20-5-8-24(9-6-20)25-14-26(19-35-32(39)27-3-1-2-4-28(27)33(35)40)31(38)29(15-25)34-16-21-11-22(17-34)13-23(12-21)18-34/h1-10,14-15,21-23,38H,11-13,16-19H2,(H,36,37)/b10-7+ |
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| InChIKey | SVPVAHQOUABGAB-JXMROGBWSA-N |
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| XLogP | 6.42 |
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| TPSA | 94.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.62 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid (CID 10143342) is (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2cc(CN3C(=O)c4ccccc4C3=O)c(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid?
The InChIKey is SVPVAHQOUABGAB-JXMROGBWSA-N. The full InChI is InChI=1S/C34H31NO5/c36-30(37)10-7-20-5-8-24(9-6-20)25-14-26(19-35-32(39)27-3-1-2-4-28(27)33(35)40)31(38)29(15-25)34-16-21-11-22(17-34)13-23(12-21)18-34/h1-10,14-15,21-23,38H,11-13,16-19H2,(H,36,37)/b10-7+.
What are the key properties of (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid has a molecular weight of 533.62 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(1-adamantyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10143342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).