About 4-[2-(dimethylamino)ethoxy]-6-[[6-[[4-(hydroxymethyl)phenyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one
4-[2-(dimethylamino)ethoxy]-6-[[6-[[4-(hydroxymethyl)phenyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one (PubChem CID 153429814) has the molecular formula C31H30N2O6
and a molecular weight of 526.59 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-6-[[6-[[4-(hydroxymethyl)phenyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one.
Molecular Properties
| Compound Name | 4-[2-(dimethylamino)ethoxy]-6-[[6-[[4-(hydroxymethyl)phenyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one |
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| PubChem CID | 153429814 |
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| Molecular Formula | C31H30N2O6 |
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| Molecular Weight | 526.59 g/mol |
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| Exact Mass | 526.21 |
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| IUPAC Name | 4-[2-(dimethylamino)ethoxy]-6-[[6-[[4-(hydroxymethyl)phenyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one |
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| SMILES | Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(OCc5ccc(CO)cc5)nc4)ccc3c(=O)c2c1 |
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| InChI | InChI=1S/C31H30N2O6/c1-20-14-26-30(35)25-10-8-23(16-27(25)39-31(26)28(15-20)36-13-12-33(2)3)38-24-9-11-29(32-17-24)37-19-22-6-4-21(18-34)5-7-22/h4-11,14-17,34H,12-13,18-19H2,1-3H3 |
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| InChIKey | WBOSHXOLOFTRDZ-UHFFFAOYSA-N |
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| XLogP | 5.45 |
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| TPSA | 94.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.59 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-6-[[6-[[4-(hydroxymethyl)phenyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-6-[[6-[[4-(hydroxymethyl)phenyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one (CID 153429814) is 4-[2-(dimethylamino)ethoxy]-6-[[6-[[4-(hydroxymethyl)phenyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-6-[[6-[[4-(hydroxymethyl)phenyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-6-[[6-[[4-(hydroxymethyl)phenyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one is Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(OCc5ccc(CO)cc5)nc4)ccc3c(=O)c2c1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-6-[[6-[[4-(hydroxymethyl)phenyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one?
The InChIKey is WBOSHXOLOFTRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-20-14-26-30(35)25-10-8-23(16-27(25)39-31(26)28(15-20)36-13-12-33(2)3)38-24-9-11-29(32-17-24)37-19-22-6-4-21(18-34)5-7-22/h4-11,14-17,34H,12-13,18-19H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-6-[[6-[[4-(hydroxymethyl)phenyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one?
4-[2-(dimethylamino)ethoxy]-6-[[6-[[4-(hydroxymethyl)phenyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one has a molecular weight of 526.59 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-6-[[6-[[4-(hydroxymethyl)phenyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one is sourced from PubChem (CID 153429814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).