About 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propanoic acid (PubChem CID 54768392) has the molecular formula C30H26FNO5
and a molecular weight of 499.54 g/mol. Its IUPAC name is 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propanoic acid |
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| PubChem CID | 54768392 |
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| Molecular Formula | C30H26FNO5 |
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| Molecular Weight | 499.54 g/mol |
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| Exact Mass | 499.18 |
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| IUPAC Name | 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propanoic acid |
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| SMILES | COc1cccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)c1 |
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| InChI | InChI=1S/C30H26FNO5/c1-36-25-7-4-5-20(16-25)10-14-29(33)32-28(30(34)35)17-21-9-11-23-18-26(13-12-22(23)15-21)37-19-24-6-2-3-8-27(24)31/h2-16,18,28H,17,19H2,1H3,(H,32,33)(H,34,35)/b14-10+ |
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| InChIKey | WXJTUZBQJKNORV-GXDHUFHOSA-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 | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.54 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 2 |
| 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 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propanoic acid (CID 54768392) is 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propanoic acid is COc1cccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)c1.
What is the InChIKey of 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is WXJTUZBQJKNORV-GXDHUFHOSA-N. The full InChI is InChI=1S/C30H26FNO5/c1-36-25-7-4-5-20(16-25)10-14-29(33)32-28(30(34)35)17-21-9-11-23-18-26(13-12-22(23)15-21)37-19-24-6-2-3-8-27(24)31/h2-16,18,28H,17,19H2,1H3,(H,32,33)(H,34,35)/b14-10+.
What are the key properties of 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propanoic acid?
3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 499.54 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]-2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 54768392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).