About (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 3747617) has the molecular formula C25H31NO6
and a molecular weight of 441.52 g/mol. Its IUPAC name is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate |
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| PubChem CID | 3747617 |
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| Molecular Formula | C25H31NO6 |
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| Molecular Weight | 441.52 g/mol |
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| Exact Mass | 441.22 |
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| IUPAC Name | (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)NCC1CCC(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)CC1 |
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| InChI | InChI=1S/C25H31NO6/c1-25(2,3)32-24(29)26-14-15-7-9-16(10-8-15)22(27)30-17-11-12-19-18-5-4-6-20(18)23(28)31-21(19)13-17/h11-13,15-16H,4-10,14H2,1-3H3,(H,26,29) |
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| InChIKey | RGBKNQPTVAWOIS-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 94.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 441.52 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate (CID 3747617) is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)NCC1CCC(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)CC1.
What is the InChIKey of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is RGBKNQPTVAWOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-25(2,3)32-24(29)26-14-15-7-9-16(10-8-15)22(27)30-17-11-12-19-18-5-4-6-20(18)23(28)31-21(19)13-17/h11-13,15-16H,4-10,14H2,1-3H3,(H,26,29).
What are the key properties of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 441.52 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 3747617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).