About 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene
5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene (PubChem CID 166841465) has the molecular formula C37H45FO2
and a molecular weight of 540.76 g/mol. Its IUPAC name is 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene.
Molecular Properties
| Compound Name | 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene |
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| PubChem CID | 166841465 |
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| Molecular Formula | C37H45FO2 |
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| Molecular Weight | 540.76 g/mol |
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| Exact Mass | 540.34 |
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| IUPAC Name | 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene |
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| SMILES | COc1ccc(C2=C(c3ccc(OC4CCC(CCCCCF)CC4)cc3)c3ccc(C)cc3CCC2)c(C)c1 |
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| InChI | InChI=1S/C37H45FO2/c1-26-11-21-35-30(24-26)9-7-10-36(34-22-20-33(39-3)25-27(34)2)37(35)29-14-18-32(19-15-29)40-31-16-12-28(13-17-31)8-5-4-6-23-38/h11,14-15,18-22,24-25,28,31H,4-10,12-13,16-17,23H2,1-3H3 |
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| InChIKey | ICRBPEWPXODCGD-UHFFFAOYSA-N |
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| XLogP | 10.07 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.76 |
| LogP ≤ 5 | 10.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene?
The IUPAC name of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene (CID 166841465) is 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene.
What is the SMILES notation for 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene?
The canonical SMILES for 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene is COc1ccc(C2=C(c3ccc(OC4CCC(CCCCCF)CC4)cc3)c3ccc(C)cc3CCC2)c(C)c1.
What is the InChIKey of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene?
The InChIKey is ICRBPEWPXODCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FO2/c1-26-11-21-35-30(24-26)9-7-10-36(34-22-20-33(39-3)25-27(34)2)37(35)29-14-18-32(19-15-29)40-31-16-12-28(13-17-31)8-5-4-6-23-38/h11,14-15,18-22,24-25,28,31H,4-10,12-13,16-17,23H2,1-3H3.
What are the key properties of 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene?
5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene has a molecular weight of 540.76 g/mol, XLogP of 10.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(5-fluoropentyl)cyclohexyl]oxyphenyl]-6-(4-methoxy-2-methylphenyl)-2-methyl-8,9-dihydro-7H-benzo[7]annulene is sourced from PubChem (CID 166841465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).