About 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one (PubChem CID 54683674) has the molecular formula C34H25NO10
and a molecular weight of 607.57 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one.
Molecular Properties
| Compound Name | 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one |
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| PubChem CID | 54683674 |
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| Molecular Formula | C34H25NO10 |
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| Molecular Weight | 607.57 g/mol |
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| Exact Mass | 607.15 |
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| IUPAC Name | 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one |
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| SMILES | COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1COc1ccc([N+](=O)[O-])c(C)c1 |
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| InChI | InChI=1S/C34H25NO10/c1-18-15-21(12-13-24(18)35(40)41)43-17-20-16-19(11-14-25(20)42-2)28(29-31(36)22-7-3-5-9-26(22)44-33(29)38)30-32(37)23-8-4-6-10-27(23)45-34(30)39/h3-16,28,36-37H,17H2,1-2H3 |
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| InChIKey | JHPCWZRCVASGRX-UHFFFAOYSA-N |
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| XLogP | 6.30 |
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| TPSA | 162.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 607.57 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one (CID 54683674) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one is COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1COc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one?
The InChIKey is JHPCWZRCVASGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25NO10/c1-18-15-21(12-13-24(18)35(40)41)43-17-20-16-19(11-14-25(20)42-2)28(29-31(36)22-7-3-5-9-26(22)44-33(29)38)30-32(37)23-8-4-6-10-27(23)45-34(30)39/h3-16,28,36-37H,17H2,1-2H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one has a molecular weight of 607.57 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methyl]chromen-2-one is sourced from PubChem (CID 54683674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).