About (E)-4-[[1-[2-[(4-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]phenyl]-2-methylpropyl]amino]-4-oxobut-2-enoic acid
(E)-4-[[1-[2-[(4-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]phenyl]-2-methylpropyl]amino]-4-oxobut-2-enoic acid (PubChem CID 142651882) has the molecular formula C28H28ClNO5
and a molecular weight of 493.99 g/mol. Its IUPAC name is (E)-4-[[1-[2-[(4-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]phenyl]-2-methylpropyl]amino]-4-oxobut-2-enoic acid.
Molecular Properties
| Compound Name | (E)-4-[[1-[2-[(4-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]phenyl]-2-methylpropyl]amino]-4-oxobut-2-enoic acid |
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| PubChem CID | 142651882 |
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| Molecular Formula | C28H28ClNO5 |
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| Molecular Weight | 493.99 g/mol |
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| Exact Mass | 493.17 |
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| IUPAC Name | (E)-4-[[1-[2-[(4-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]phenyl]-2-methylpropyl]amino]-4-oxobut-2-enoic acid |
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| SMILES | CC(C)C(NC(=O)/C=C/C(=O)O)c1ccccc1C(O)c1ccc(Cl)cc1OCc1ccccc1 |
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| InChI | InChI=1S/C28H28ClNO5/c1-18(2)27(30-25(31)14-15-26(32)33)21-10-6-7-11-22(21)28(34)23-13-12-20(29)16-24(23)35-17-19-8-4-3-5-9-19/h3-16,18,27-28,34H,17H2,1-2H3,(H,30,31)(H,32,33)/b15-14+ |
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| InChIKey | BGTANJYCOWPASM-CCEZHUSRSA-N |
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| XLogP | 5.45 |
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| TPSA | 95.86 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.99 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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 (E)-4-[[1-[2-[(4-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]phenyl]-2-methylpropyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[1-[2-[(4-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]phenyl]-2-methylpropyl]amino]-4-oxobut-2-enoic acid (CID 142651882) is (E)-4-[[1-[2-[(4-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]phenyl]-2-methylpropyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[1-[2-[(4-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]phenyl]-2-methylpropyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[1-[2-[(4-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]phenyl]-2-methylpropyl]amino]-4-oxobut-2-enoic acid is CC(C)C(NC(=O)/C=C/C(=O)O)c1ccccc1C(O)c1ccc(Cl)cc1OCc1ccccc1.
What is the InChIKey of (E)-4-[[1-[2-[(4-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]phenyl]-2-methylpropyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is BGTANJYCOWPASM-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H28ClNO5/c1-18(2)27(30-25(31)14-15-26(32)33)21-10-6-7-11-22(21)28(34)23-13-12-20(29)16-24(23)35-17-19-8-4-3-5-9-19/h3-16,18,27-28,34H,17H2,1-2H3,(H,30,31)(H,32,33)/b15-14+.
What are the key properties of (E)-4-[[1-[2-[(4-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]phenyl]-2-methylpropyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[1-[2-[(4-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]phenyl]-2-methylpropyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 493.99 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[1-[2-[(4-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]phenyl]-2-methylpropyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 142651882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).