About N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide (PubChem CID 3445099) has the molecular formula C29H24FN3O6
and a molecular weight of 529.52 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide.
Molecular Properties
| Compound Name | N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide |
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| PubChem CID | 3445099 |
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| Molecular Formula | C29H24FN3O6 |
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| Molecular Weight | 529.52 g/mol |
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| Exact Mass | 529.16 |
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| IUPAC Name | N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide |
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| SMILES | C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc([N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C29H24FN3O6/c1-2-15-31(29(36)21-9-13-24(14-10-21)33(37)38)18-27(34)32(16-20-7-11-23(30)12-8-20)17-22-19-39-26-6-4-3-5-25(26)28(22)35/h2-14,19H,1,15-18H2 |
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| InChIKey | KHTRFRYPQIQXSN-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 113.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.52 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', '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 N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide (CID 3445099) is N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide?
The InChIKey is KHTRFRYPQIQXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O6/c1-2-15-31(29(36)21-9-13-24(14-10-21)33(37)38)18-27(34)32(16-20-7-11-23(30)12-8-20)17-22-19-39-26-6-4-3-5-25(26)28(22)35/h2-14,19H,1,15-18H2.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide?
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide has a molecular weight of 529.52 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 3445099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).