About (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
(3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 3791335) has the molecular formula C32H33NO6
and a molecular weight of 527.62 g/mol. Its IUPAC name is (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate |
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| PubChem CID | 3791335 |
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| Molecular Formula | C32H33NO6 |
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| Molecular Weight | 527.62 g/mol |
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| Exact Mass | 527.23 |
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| IUPAC Name | (3-naphthalen-2-yl-2-oxochromen-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)Oc2ccc3cc(-c4ccc5ccccc5c4)c(=O)oc3c2)CC1 |
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| InChI | InChI=1S/C32H33NO6/c1-32(2,3)39-31(36)33-19-20-8-10-22(11-9-20)29(34)37-26-15-14-25-17-27(30(35)38-28(25)18-26)24-13-12-21-6-4-5-7-23(21)16-24/h4-7,12-18,20,22H,8-11,19H2,1-3H3,(H,33,36) |
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| InChIKey | QUQCLAGFMSTMHT-UHFFFAOYSA-N |
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| XLogP | 6.85 |
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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 | 5 |
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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 | 527.62 |
| LogP ≤ 5 | 6.85 |
| 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 (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate (CID 3791335) is (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)NCC1CCC(C(=O)Oc2ccc3cc(-c4ccc5ccccc5c4)c(=O)oc3c2)CC1.
What is the InChIKey of (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is QUQCLAGFMSTMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO6/c1-32(2,3)39-31(36)33-19-20-8-10-22(11-9-20)29(34)37-26-15-14-25-17-27(30(35)38-28(25)18-26)24-13-12-21-6-4-5-7-23(21)16-24/h4-7,12-18,20,22H,8-11,19H2,1-3H3,(H,33,36).
What are the key properties of (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate?
(3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-naphthalen-2-yl-2-oxochromen-7-yl) 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 3791335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).