About 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate
1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 176768207) has the molecular formula C31H32O7S
and a molecular weight of 548.66 g/mol. Its IUPAC name is 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate.
Molecular Properties
| Compound Name | 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate |
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| PubChem CID | 176768207 |
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| Molecular Formula | C31H32O7S |
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| Molecular Weight | 548.66 g/mol |
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| Exact Mass | 548.19 |
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| IUPAC Name | 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate |
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| SMILES | COCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC)cc3/C=C/C(=O)c3cccs3)CC2)cc1 |
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| InChI | InChI=1S/C31H32O7S/c1-35-18-17-21-5-12-25(13-6-21)37-30(33)22-7-9-23(10-8-22)31(34)38-28-16-14-26(36-2)20-24(28)11-15-27(32)29-4-3-19-39-29/h3-6,11-16,19-20,22-23H,7-10,17-18H2,1-2H3/b15-11+ |
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| InChIKey | XIWJVNQRHZXVPC-RVDMUPIBSA-N |
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| XLogP | 6.16 |
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| TPSA | 88.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.66 |
| LogP ≤ 5 | 6.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Analyze 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate (CID 176768207) is 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate is COCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC)cc3/C=C/C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is XIWJVNQRHZXVPC-RVDMUPIBSA-N. The full InChI is InChI=1S/C31H32O7S/c1-35-18-17-21-5-12-25(13-6-21)37-30(33)22-7-9-23(10-8-22)31(34)38-28-16-14-26(36-2)20-24(28)11-15-27(32)29-4-3-19-39-29/h3-6,11-16,19-20,22-23H,7-10,17-18H2,1-2H3/b15-11+.
What are the key properties of 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate?
1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 548.66 g/mol, XLogP of 6.16, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(2-methoxyethyl)phenyl] 4-O-[4-methoxy-2-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 176768207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).