About [2-phenyl-6-[2-(2-phenylphenyl)prop-2-enoyloxy]phenyl] (Z)-2,3-diethoxy-3-prop-2-enoyloxyprop-2-enoate
[2-phenyl-6-[2-(2-phenylphenyl)prop-2-enoyloxy]phenyl] (Z)-2,3-diethoxy-3-prop-2-enoyloxyprop-2-enoate (PubChem CID 142701458) has the molecular formula C37H32O8
and a molecular weight of 604.65 g/mol. Its IUPAC name is [2-phenyl-6-[2-(2-phenylphenyl)prop-2-enoyloxy]phenyl] (Z)-2,3-diethoxy-3-prop-2-enoyloxyprop-2-enoate.
Molecular Properties
| Compound Name | [2-phenyl-6-[2-(2-phenylphenyl)prop-2-enoyloxy]phenyl] (Z)-2,3-diethoxy-3-prop-2-enoyloxyprop-2-enoate |
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| PubChem CID | 142701458 |
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| Molecular Formula | C37H32O8 |
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| Molecular Weight | 604.65 g/mol |
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| Exact Mass | 604.21 |
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| IUPAC Name | [2-phenyl-6-[2-(2-phenylphenyl)prop-2-enoyloxy]phenyl] (Z)-2,3-diethoxy-3-prop-2-enoyloxyprop-2-enoate |
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| SMILES | C=CC(=O)O/C(OCC)=C(\OCC)C(=O)Oc1c(OC(=O)C(=C)c2ccccc2-c2ccccc2)cccc1-c1ccccc1 |
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| InChI | InChI=1S/C37H32O8/c1-5-32(38)44-37(42-7-3)34(41-6-2)36(40)45-33-30(27-19-12-9-13-20-27)23-16-24-31(33)43-35(39)25(4)28-21-14-15-22-29(28)26-17-10-8-11-18-26/h5,8-24H,1,4,6-7H2,2-3H3/b37-34- |
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| InChIKey | MPTHWNTUPMVDDM-LLLYXHGFSA-N |
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| XLogP | 7.52 |
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| TPSA | 97.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 604.65 |
| LogP ≤ 5 | 7.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [2-phenyl-6-[2-(2-phenylphenyl)prop-2-enoyloxy]phenyl] (Z)-2,3-diethoxy-3-prop-2-enoyloxyprop-2-enoate?
The IUPAC name of [2-phenyl-6-[2-(2-phenylphenyl)prop-2-enoyloxy]phenyl] (Z)-2,3-diethoxy-3-prop-2-enoyloxyprop-2-enoate (CID 142701458) is [2-phenyl-6-[2-(2-phenylphenyl)prop-2-enoyloxy]phenyl] (Z)-2,3-diethoxy-3-prop-2-enoyloxyprop-2-enoate.
What is the SMILES notation for [2-phenyl-6-[2-(2-phenylphenyl)prop-2-enoyloxy]phenyl] (Z)-2,3-diethoxy-3-prop-2-enoyloxyprop-2-enoate?
The canonical SMILES for [2-phenyl-6-[2-(2-phenylphenyl)prop-2-enoyloxy]phenyl] (Z)-2,3-diethoxy-3-prop-2-enoyloxyprop-2-enoate is C=CC(=O)O/C(OCC)=C(\OCC)C(=O)Oc1c(OC(=O)C(=C)c2ccccc2-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of [2-phenyl-6-[2-(2-phenylphenyl)prop-2-enoyloxy]phenyl] (Z)-2,3-diethoxy-3-prop-2-enoyloxyprop-2-enoate?
The InChIKey is MPTHWNTUPMVDDM-LLLYXHGFSA-N. The full InChI is InChI=1S/C37H32O8/c1-5-32(38)44-37(42-7-3)34(41-6-2)36(40)45-33-30(27-19-12-9-13-20-27)23-16-24-31(33)43-35(39)25(4)28-21-14-15-22-29(28)26-17-10-8-11-18-26/h5,8-24H,1,4,6-7H2,2-3H3/b37-34-.
What are the key properties of [2-phenyl-6-[2-(2-phenylphenyl)prop-2-enoyloxy]phenyl] (Z)-2,3-diethoxy-3-prop-2-enoyloxyprop-2-enoate?
[2-phenyl-6-[2-(2-phenylphenyl)prop-2-enoyloxy]phenyl] (Z)-2,3-diethoxy-3-prop-2-enoyloxyprop-2-enoate has a molecular weight of 604.65 g/mol, XLogP of 7.52, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-6-[2-(2-phenylphenyl)prop-2-enoyloxy]phenyl] (Z)-2,3-diethoxy-3-prop-2-enoyloxyprop-2-enoate is sourced from PubChem (CID 142701458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).