About 2-[4-(2-methylprop-2-enoxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate
2-[4-(2-methylprop-2-enoxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate (PubChem CID 68985494) has the molecular formula C43H40F2O6
and a molecular weight of 690.78 g/mol. Its IUPAC name is 2-[4-(2-methylprop-2-enoxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate.
Molecular Properties
| Compound Name | 2-[4-(2-methylprop-2-enoxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate |
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| PubChem CID | 68985494 |
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| Molecular Formula | C43H40F2O6 |
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| Molecular Weight | 690.78 g/mol |
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| Exact Mass | 690.28 |
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| IUPAC Name | 2-[4-(2-methylprop-2-enoxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate |
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| SMILES | C=C(C)COCCCCOCCOC(=O)c1c2c(c3cc(OC)ccc3c1-c1ccccc1)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C=C2 |
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| InChI | InChI=1S/C43H40F2O6/c1-29(2)28-49-24-8-7-23-48-25-26-50-42(46)40-37-21-22-43(31-11-15-33(44)16-12-31,32-13-17-34(45)18-14-32)51-41(37)38-27-35(47-3)19-20-36(38)39(40)30-9-5-4-6-10-30/h4-6,9-22,27H,1,7-8,23-26,28H2,2-3H3 |
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| InChIKey | JFTRVVPCTSDKRH-UHFFFAOYSA-N |
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| XLogP | 9.69 |
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| TPSA | 63.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 690.78 |
| LogP ≤ 5 | 9.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(2-methylprop-2-enoxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate?
The IUPAC name of 2-[4-(2-methylprop-2-enoxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate (CID 68985494) is 2-[4-(2-methylprop-2-enoxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate.
What is the SMILES notation for 2-[4-(2-methylprop-2-enoxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate?
The canonical SMILES for 2-[4-(2-methylprop-2-enoxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate is C=C(C)COCCCCOCCOC(=O)c1c2c(c3cc(OC)ccc3c1-c1ccccc1)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C=C2.
What is the InChIKey of 2-[4-(2-methylprop-2-enoxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate?
The InChIKey is JFTRVVPCTSDKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40F2O6/c1-29(2)28-49-24-8-7-23-48-25-26-50-42(46)40-37-21-22-43(31-11-15-33(44)16-12-31,32-13-17-34(45)18-14-32)51-41(37)38-27-35(47-3)19-20-36(38)39(40)30-9-5-4-6-10-30/h4-6,9-22,27H,1,7-8,23-26,28H2,2-3H3.
What are the key properties of 2-[4-(2-methylprop-2-enoxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate?
2-[4-(2-methylprop-2-enoxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate has a molecular weight of 690.78 g/mol, XLogP of 9.69, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylprop-2-enoxy)butoxy]ethyl 2,2-bis(4-fluorophenyl)-9-methoxy-6-phenylbenzo[h]chromene-5-carboxylate is sourced from PubChem (CID 68985494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).