About 2-[2-[N-[2-[2-(carboxymethoxy)ethoxy]ethyl]-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]ethoxy]acetic acid
2-[2-[N-[2-[2-(carboxymethoxy)ethoxy]ethyl]-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]ethoxy]acetic acid (PubChem CID 102256242) has the molecular formula C29H29NO10
and a molecular weight of 551.55 g/mol. Its IUPAC name is 2-[2-[N-[2-[2-(carboxymethoxy)ethoxy]ethyl]-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]ethoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[2-[N-[2-[2-(carboxymethoxy)ethoxy]ethyl]-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]ethoxy]acetic acid |
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| PubChem CID | 102256242 |
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| Molecular Formula | C29H29NO10 |
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| Molecular Weight | 551.55 g/mol |
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| Exact Mass | 551.18 |
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| IUPAC Name | 2-[2-[N-[2-[2-(carboxymethoxy)ethoxy]ethyl]-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]ethoxy]acetic acid |
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| SMILES | O=C(O)COCCOCCN(CCOCC(=O)O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1 |
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| InChI | InChI=1S/C29H29NO10/c31-21-5-7-23-25(15-21)40-26-16-22(32)6-8-24(26)29(23)19-1-3-20(4-2-19)30(10-12-38-17-27(33)34)9-11-37-13-14-39-18-28(35)36/h1-8,15-16,31H,9-14,17-18H2,(H,33,34)(H,35,36) |
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| InChIKey | YYFATWJYRSYBEU-UHFFFAOYSA-N |
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| XLogP | 3.30 |
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| TPSA | 155.97 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.55 |
| LogP ≤ 5 | 3.30 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[N-[2-[2-(carboxymethoxy)ethoxy]ethyl]-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[N-[2-[2-(carboxymethoxy)ethoxy]ethyl]-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]ethoxy]acetic acid (CID 102256242) is 2-[2-[N-[2-[2-(carboxymethoxy)ethoxy]ethyl]-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[N-[2-[2-(carboxymethoxy)ethoxy]ethyl]-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[N-[2-[2-(carboxymethoxy)ethoxy]ethyl]-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]ethoxy]acetic acid is O=C(O)COCCOCCN(CCOCC(=O)O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1.
What is the InChIKey of 2-[2-[N-[2-[2-(carboxymethoxy)ethoxy]ethyl]-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]ethoxy]acetic acid?
The InChIKey is YYFATWJYRSYBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO10/c31-21-5-7-23-25(15-21)40-26-16-22(32)6-8-24(26)29(23)19-1-3-20(4-2-19)30(10-12-38-17-27(33)34)9-11-37-13-14-39-18-28(35)36/h1-8,15-16,31H,9-14,17-18H2,(H,33,34)(H,35,36).
What are the key properties of 2-[2-[N-[2-[2-(carboxymethoxy)ethoxy]ethyl]-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]ethoxy]acetic acid?
2-[2-[N-[2-[2-(carboxymethoxy)ethoxy]ethyl]-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]ethoxy]acetic acid has a molecular weight of 551.55 g/mol, XLogP of 3.30, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[N-[2-[2-(carboxymethoxy)ethoxy]ethyl]-4-(3-hydroxy-6-oxoxanthen-9-yl)anilino]ethoxy]acetic acid is sourced from PubChem (CID 102256242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).