About [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate
[4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate (PubChem CID 91243759) has the molecular formula C39H41NO8
and a molecular weight of 651.76 g/mol. Its IUPAC name is [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate.
Molecular Properties
| Compound Name | [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate |
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| PubChem CID | 91243759 |
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| Molecular Formula | C39H41NO8 |
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| Molecular Weight | 651.76 g/mol |
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| Exact Mass | 651.28 |
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| IUPAC Name | [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate |
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| SMILES | CCOC(=O)C=Cc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-n4c(O)c(C)c(C(CC)C5CCCCC5)c4O)cc3)cc2)cc1 |
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| InChI | InChI=1S/C39H41NO8/c1-4-33(27-9-7-6-8-10-27)35-25(3)36(42)40(37(35)43)30-18-22-32(23-19-30)48-39(45)29-16-20-31(21-17-29)47-38(44)28-14-11-26(12-15-28)13-24-34(41)46-5-2/h11-24,27,33,42-43H,4-10H2,1-3H3 |
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| InChIKey | CABIOUVYUXFFDO-UHFFFAOYSA-N |
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| XLogP | 8.29 |
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| TPSA | 124.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 651.76 |
| LogP ≤ 5 | 8.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate?
The IUPAC name of [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate (CID 91243759) is [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate.
What is the SMILES notation for [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate?
The canonical SMILES for [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate is CCOC(=O)C=Cc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(-n4c(O)c(C)c(C(CC)C5CCCCC5)c4O)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate?
The InChIKey is CABIOUVYUXFFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41NO8/c1-4-33(27-9-7-6-8-10-27)35-25(3)36(42)40(37(35)43)30-18-22-32(23-19-30)48-39(45)29-16-20-31(21-17-29)47-38(44)28-14-11-26(12-15-28)13-24-34(41)46-5-2/h11-24,27,33,42-43H,4-10H2,1-3H3.
What are the key properties of [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate?
[4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate has a molecular weight of 651.76 g/mol, XLogP of 8.29, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(1-cyclohexylpropyl)-2,5-dihydroxy-4-methylpyrrol-1-yl]phenoxy]carbonylphenyl] 4-(3-ethoxy-3-oxoprop-1-enyl)benzoate is sourced from PubChem (CID 91243759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).