About [4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 6126130) has the molecular formula C31H20ClFO5
and a molecular weight of 526.95 g/mol. Its IUPAC name is [4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.
Molecular Properties
| Compound Name | [4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate |
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| PubChem CID | 6126130 |
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| Molecular Formula | C31H20ClFO5 |
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| Molecular Weight | 526.95 g/mol |
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| Exact Mass | 526.10 |
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| IUPAC Name | [4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate |
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| SMILES | COc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc(C(=O)/C=C/c4c(F)cccc4Cl)cc3)c2c1 |
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| InChI | InChI=1S/C31H20ClFO5/c1-36-22-14-17-28-24(18-22)29(30(38-28)20-6-3-2-4-7-20)31(35)37-21-12-10-19(11-13-21)27(34)16-15-23-25(32)8-5-9-26(23)33/h2-18H,1H3/b16-15+ |
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| InChIKey | GUIMAHOPZYCMPD-FOCLMDBBSA-N |
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| XLogP | 8.02 |
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| TPSA | 65.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.95 |
| LogP ≤ 5 | 8.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of [4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate (CID 6126130) is [4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for [4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for [4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate is COc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc(C(=O)/C=C/c4c(F)cccc4Cl)cc3)c2c1.
What is the InChIKey of [4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is GUIMAHOPZYCMPD-FOCLMDBBSA-N. The full InChI is InChI=1S/C31H20ClFO5/c1-36-22-14-17-28-24(18-22)29(30(38-28)20-6-3-2-4-7-20)31(35)37-21-12-10-19(11-13-21)27(34)16-15-23-25(32)8-5-9-26(23)33/h2-18H,1H3/b16-15+.
What are the key properties of [4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate?
[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 526.95 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6126130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).