About [4-[4-[[9-[[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl]methyl]fluoren-9-yl]methyl]phenyl]phenyl] 4-methoxybenzoate
[4-[4-[[9-[[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl]methyl]fluoren-9-yl]methyl]phenyl]phenyl] 4-methoxybenzoate (PubChem CID 149213964) has the molecular formula C55H42O6
and a molecular weight of 798.93 g/mol. Its IUPAC name is [4-[4-[[9-[[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl]methyl]fluoren-9-yl]methyl]phenyl]phenyl] 4-methoxybenzoate.
Molecular Properties
| Compound Name | [4-[4-[[9-[[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl]methyl]fluoren-9-yl]methyl]phenyl]phenyl] 4-methoxybenzoate |
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| PubChem CID | 149213964 |
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| Molecular Formula | C55H42O6 |
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| Molecular Weight | 798.93 g/mol |
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| Exact Mass | 798.30 |
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| IUPAC Name | [4-[4-[[9-[[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl]methyl]fluoren-9-yl]methyl]phenyl]phenyl] 4-methoxybenzoate |
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| SMILES | COc1ccc(C(=O)Oc2ccc(-c3ccc(CC4(Cc5ccc(-c6ccc(OC(=O)c7ccc(OC)cc7)cc6)cc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1 |
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| InChI | InChI=1S/C55H42O6/c1-58-45-27-23-43(24-28-45)53(56)60-47-31-19-41(20-32-47)39-15-11-37(12-16-39)35-55(51-9-5-3-7-49(51)50-8-4-6-10-52(50)55)36-38-13-17-40(18-14-38)42-21-33-48(34-22-42)61-54(57)44-25-29-46(59-2)30-26-44/h3-34H,35-36H2,1-2H3 |
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| InChIKey | XHCZRVZBSPHDHO-UHFFFAOYSA-N |
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| XLogP | 12.23 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 798.93 |
| LogP ≤ 5 | 12.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[[9-[[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl]methyl]fluoren-9-yl]methyl]phenyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[4-[[9-[[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl]methyl]fluoren-9-yl]methyl]phenyl]phenyl] 4-methoxybenzoate (CID 149213964) is [4-[4-[[9-[[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl]methyl]fluoren-9-yl]methyl]phenyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[4-[[9-[[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl]methyl]fluoren-9-yl]methyl]phenyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[4-[[9-[[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl]methyl]fluoren-9-yl]methyl]phenyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(-c3ccc(CC4(Cc5ccc(-c6ccc(OC(=O)c7ccc(OC)cc7)cc6)cc5)c5ccccc5-c5ccccc54)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[[9-[[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl]methyl]fluoren-9-yl]methyl]phenyl]phenyl] 4-methoxybenzoate?
The InChIKey is XHCZRVZBSPHDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42O6/c1-58-45-27-23-43(24-28-45)53(56)60-47-31-19-41(20-32-47)39-15-11-37(12-16-39)35-55(51-9-5-3-7-49(51)50-8-4-6-10-52(50)55)36-38-13-17-40(18-14-38)42-21-33-48(34-22-42)61-54(57)44-25-29-46(59-2)30-26-44/h3-34H,35-36H2,1-2H3.
What are the key properties of [4-[4-[[9-[[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl]methyl]fluoren-9-yl]methyl]phenyl]phenyl] 4-methoxybenzoate?
[4-[4-[[9-[[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl]methyl]fluoren-9-yl]methyl]phenyl]phenyl] 4-methoxybenzoate has a molecular weight of 798.93 g/mol, XLogP of 12.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[9-[[4-[4-(4-methoxybenzoyl)oxyphenyl]phenyl]methyl]fluoren-9-yl]methyl]phenyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 149213964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).