About 2-[[(E)-4-oxopent-2-en-2-yl]amino]-3-[4-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethoxy]phenyl]propanoic acid
2-[[(E)-4-oxopent-2-en-2-yl]amino]-3-[4-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethoxy]phenyl]propanoic acid (PubChem CID 118721140) has the molecular formula C30H31NO5
and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[[(E)-4-oxopent-2-en-2-yl]amino]-3-[4-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethoxy]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 2-[[(E)-4-oxopent-2-en-2-yl]amino]-3-[4-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethoxy]phenyl]propanoic acid |
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| PubChem CID | 118721140 |
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| Molecular Formula | C30H31NO5 |
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| Molecular Weight | 485.58 g/mol |
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| Exact Mass | 485.22 |
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| IUPAC Name | 2-[[(E)-4-oxopent-2-en-2-yl]amino]-3-[4-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethoxy]phenyl]propanoic acid |
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| SMILES | CC(=O)/C=C(\C)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O |
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| InChI | InChI=1S/C30H31NO5/c1-22(20-23(2)32)31-29(30(33)34)21-26-12-16-28(17-13-26)36-19-18-35-27-14-10-25(11-15-27)9-8-24-6-4-3-5-7-24/h3-17,20,29,31H,18-19,21H2,1-2H3,(H,33,34)/b9-8+,22-20+ |
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| InChIKey | INGAFLWRLOIMIO-HJHDXWHGSA-N |
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| XLogP | 5.39 |
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| TPSA | 84.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.58 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[(E)-4-oxopent-2-en-2-yl]amino]-3-[4-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-[[(E)-4-oxopent-2-en-2-yl]amino]-3-[4-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethoxy]phenyl]propanoic acid (CID 118721140) is 2-[[(E)-4-oxopent-2-en-2-yl]amino]-3-[4-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[[(E)-4-oxopent-2-en-2-yl]amino]-3-[4-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[[(E)-4-oxopent-2-en-2-yl]amino]-3-[4-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethoxy]phenyl]propanoic acid is CC(=O)/C=C(\C)NC(Cc1ccc(OCCOc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[(E)-4-oxopent-2-en-2-yl]amino]-3-[4-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethoxy]phenyl]propanoic acid?
The InChIKey is INGAFLWRLOIMIO-HJHDXWHGSA-N. The full InChI is InChI=1S/C30H31NO5/c1-22(20-23(2)32)31-29(30(33)34)21-26-12-16-28(17-13-26)36-19-18-35-27-14-10-25(11-15-27)9-8-24-6-4-3-5-7-24/h3-17,20,29,31H,18-19,21H2,1-2H3,(H,33,34)/b9-8+,22-20+.
What are the key properties of 2-[[(E)-4-oxopent-2-en-2-yl]amino]-3-[4-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethoxy]phenyl]propanoic acid?
2-[[(E)-4-oxopent-2-en-2-yl]amino]-3-[4-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethoxy]phenyl]propanoic acid has a molecular weight of 485.58 g/mol, XLogP of 5.39, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-oxopent-2-en-2-yl]amino]-3-[4-[2-[4-[(E)-2-phenylethenyl]phenoxy]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 118721140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).