About (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one (PubChem CID 70692429) has the molecular formula C35H29ClN2O3
and a molecular weight of 561.08 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one |
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| PubChem CID | 70692429 |
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| Molecular Formula | C35H29ClN2O3 |
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| Molecular Weight | 561.08 g/mol |
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| Exact Mass | 560.19 |
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| IUPAC Name | (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one |
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| SMILES | CC1(C)Cc2c(OCc3ccccc3)ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c2O1 |
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| InChI | InChI=1S/C35H29ClN2O3/c1-35(2)21-30-32(40-23-24-9-5-3-6-10-24)20-18-29(34(30)41-35)31(39)19-15-26-22-38(28-11-7-4-8-12-28)37-33(26)25-13-16-27(36)17-14-25/h3-20,22H,21,23H2,1-2H3/b19-15+ |
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| InChIKey | OPCQWRADLBJVBB-XDJHFCHBSA-N |
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| XLogP | 8.38 |
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| TPSA | 53.35 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.08 |
| LogP ≤ 5 | 8.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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 (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one (CID 70692429) is (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one is CC1(C)Cc2c(OCc3ccccc3)ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c2O1.
What is the InChIKey of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one?
The InChIKey is OPCQWRADLBJVBB-XDJHFCHBSA-N. The full InChI is InChI=1S/C35H29ClN2O3/c1-35(2)21-30-32(40-23-24-9-5-3-6-10-24)20-18-29(34(30)41-35)31(39)19-15-26-22-38(28-11-7-4-8-12-28)37-33(26)25-13-16-27(36)17-14-25/h3-20,22H,21,23H2,1-2H3/b19-15+.
What are the key properties of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one?
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one has a molecular weight of 561.08 g/mol, XLogP of 8.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one is sourced from PubChem (CID 70692429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).