About (Z)-but-2-enedioic acid;3-[3-[3-(4-fluorophenyl)indazol-1-yl]phenoxy]-N,N-dimethylpropan-1-amine
(Z)-but-2-enedioic acid;3-[3-[3-(4-fluorophenyl)indazol-1-yl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 67801988) has the molecular formula C28H28FN3O5
and a molecular weight of 505.55 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-[3-[3-(4-fluorophenyl)indazol-1-yl]phenoxy]-N,N-dimethylpropan-1-amine.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;3-[3-[3-(4-fluorophenyl)indazol-1-yl]phenoxy]-N,N-dimethylpropan-1-amine |
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| PubChem CID | 67801988 |
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| Molecular Formula | C28H28FN3O5 |
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| Molecular Weight | 505.55 g/mol |
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| Exact Mass | 505.20 |
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| IUPAC Name | (Z)-but-2-enedioic acid;3-[3-[3-(4-fluorophenyl)indazol-1-yl]phenoxy]-N,N-dimethylpropan-1-amine |
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| SMILES | CN(C)CCCOc1cccc(-n2nc(-c3ccc(F)cc3)c3ccccc32)c1.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C24H24FN3O.C4H4O4/c1-27(2)15-6-16-29-21-8-5-7-20(17-21)28-23-10-4-3-9-22(23)24(26-28)18-11-13-19(25)14-12-18;5-3(6)1-2-4(7)8/h3-5,7-14,17H,6,15-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1- |
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| InChIKey | DLGYYUVDBGEIPE-BTJKTKAUSA-N |
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| XLogP | 4.87 |
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| TPSA | 104.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.55 |
| LogP ≤ 5 | 4.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-but-2-enedioic acid;3-[3-[3-(4-fluorophenyl)indazol-1-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of (Z)-but-2-enedioic acid;3-[3-[3-(4-fluorophenyl)indazol-1-yl]phenoxy]-N,N-dimethylpropan-1-amine (CID 67801988) is (Z)-but-2-enedioic acid;3-[3-[3-(4-fluorophenyl)indazol-1-yl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-[3-[3-(4-fluorophenyl)indazol-1-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;3-[3-[3-(4-fluorophenyl)indazol-1-yl]phenoxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1cccc(-n2nc(-c3ccc(F)cc3)c3ccccc32)c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-[3-[3-(4-fluorophenyl)indazol-1-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is DLGYYUVDBGEIPE-BTJKTKAUSA-N. The full InChI is InChI=1S/C24H24FN3O.C4H4O4/c1-27(2)15-6-16-29-21-8-5-7-20(17-21)28-23-10-4-3-9-22(23)24(26-28)18-11-13-19(25)14-12-18;5-3(6)1-2-4(7)8/h3-5,7-14,17H,6,15-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-[3-[3-(4-fluorophenyl)indazol-1-yl]phenoxy]-N,N-dimethylpropan-1-amine?
(Z)-but-2-enedioic acid;3-[3-[3-(4-fluorophenyl)indazol-1-yl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 505.55 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-[3-[3-(4-fluorophenyl)indazol-1-yl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 67801988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).