About [4-[[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate
[4-[[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate (PubChem CID 53261051) has the molecular formula C29H34N2O7
and a molecular weight of 522.60 g/mol. Its IUPAC name is [4-[[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate.
Molecular Properties
| Compound Name | [4-[[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate |
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| PubChem CID | 53261051 |
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| Molecular Formula | C29H34N2O7 |
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| Molecular Weight | 522.60 g/mol |
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| Exact Mass | 522.24 |
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| IUPAC Name | [4-[[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate |
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| SMILES | COc1c(OCCCN(C)C)ccc2cc(NC(=O)c3ccc(OC(C)=O)c(CC=C(C)C)c3)c(=O)oc12 |
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| InChI | InChI=1S/C29H34N2O7/c1-18(2)8-9-20-16-22(11-12-24(20)37-19(3)32)28(33)30-23-17-21-10-13-25(36-15-7-14-31(4)5)27(35-6)26(21)38-29(23)34/h8,10-13,16-17H,7,9,14-15H2,1-6H3,(H,30,33) |
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| InChIKey | KOUKITHSRQCXAW-UHFFFAOYSA-N |
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| XLogP | 4.82 |
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| TPSA | 107.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.60 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate?
The IUPAC name of [4-[[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate (CID 53261051) is [4-[[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate.
What is the SMILES notation for [4-[[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate?
The canonical SMILES for [4-[[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate is COc1c(OCCCN(C)C)ccc2cc(NC(=O)c3ccc(OC(C)=O)c(CC=C(C)C)c3)c(=O)oc12.
What is the InChIKey of [4-[[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate?
The InChIKey is KOUKITHSRQCXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-18(2)8-9-20-16-22(11-12-24(20)37-19(3)32)28(33)30-23-17-21-10-13-25(36-15-7-14-31(4)5)27(35-6)26(21)38-29(23)34/h8,10-13,16-17H,7,9,14-15H2,1-6H3,(H,30,33).
What are the key properties of [4-[[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate?
[4-[[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate has a molecular weight of 522.60 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-[3-(dimethylamino)propoxy]-8-methoxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate is sourced from PubChem (CID 53261051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).