About [2,4-dimethyl-4-[4-[4-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]pentan-2-yl] 2-methylprop-2-enoate
[2,4-dimethyl-4-[4-[4-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]pentan-2-yl] 2-methylprop-2-enoate (PubChem CID 142284351) has the molecular formula C32H44O4
and a molecular weight of 492.70 g/mol. Its IUPAC name is [2,4-dimethyl-4-[4-[4-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]pentan-2-yl] 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [2,4-dimethyl-4-[4-[4-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]pentan-2-yl] 2-methylprop-2-enoate |
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| PubChem CID | 142284351 |
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| Molecular Formula | C32H44O4 |
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| Molecular Weight | 492.70 g/mol |
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| Exact Mass | 492.32 |
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| IUPAC Name | [2,4-dimethyl-4-[4-[4-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]pentan-2-yl] 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OC(C)(C)CC(C)(C)Oc1ccc(C2CCC(c3ccc(OC(C)C)cc3)CC2)cc1 |
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| InChI | InChI=1S/C32H44O4/c1-22(2)30(33)36-32(7,8)21-31(5,6)35-29-19-15-27(16-20-29)25-11-9-24(10-12-25)26-13-17-28(18-14-26)34-23(3)4/h13-20,23-25H,1,9-12,21H2,2-8H3 |
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| InChIKey | LEFQDUDYOMEPMN-UHFFFAOYSA-N |
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| XLogP | 8.36 |
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| TPSA | 44.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.70 |
| LogP ≤ 5 | 8.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2,4-dimethyl-4-[4-[4-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]pentan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [2,4-dimethyl-4-[4-[4-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]pentan-2-yl] 2-methylprop-2-enoate (CID 142284351) is [2,4-dimethyl-4-[4-[4-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]pentan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,4-dimethyl-4-[4-[4-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]pentan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2,4-dimethyl-4-[4-[4-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]pentan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)CC(C)(C)Oc1ccc(C2CCC(c3ccc(OC(C)C)cc3)CC2)cc1.
What is the InChIKey of [2,4-dimethyl-4-[4-[4-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]pentan-2-yl] 2-methylprop-2-enoate?
The InChIKey is LEFQDUDYOMEPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O4/c1-22(2)30(33)36-32(7,8)21-31(5,6)35-29-19-15-27(16-20-29)25-11-9-24(10-12-25)26-13-17-28(18-14-26)34-23(3)4/h13-20,23-25H,1,9-12,21H2,2-8H3.
What are the key properties of [2,4-dimethyl-4-[4-[4-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]pentan-2-yl] 2-methylprop-2-enoate?
[2,4-dimethyl-4-[4-[4-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]pentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 492.70 g/mol, XLogP of 8.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-4-[4-[4-(4-propan-2-yloxyphenyl)cyclohexyl]phenoxy]pentan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 142284351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).