About (E)-1-[2-hydroxy-5-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-en-1-one
(E)-1-[2-hydroxy-5-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-en-1-one (PubChem CID 10600630) has the molecular formula C28H21N5O3
and a molecular weight of 475.51 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-5-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[2-hydroxy-5-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-en-1-one |
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| PubChem CID | 10600630 |
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| Molecular Formula | C28H21N5O3 |
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| Molecular Weight | 475.51 g/mol |
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| Exact Mass | 475.16 |
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| IUPAC Name | (E)-1-[2-hydroxy-5-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-en-1-one |
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| SMILES | O=C(/C=C/c1cccc(/C=C/c2ccc3ccccc3n2)c1)c1cc(OCc2nn[nH]n2)ccc1O |
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| InChI | InChI=1S/C28H21N5O3/c34-26(24-17-23(13-15-27(24)35)36-18-28-30-32-33-31-28)14-9-20-5-3-4-19(16-20)8-11-22-12-10-21-6-1-2-7-25(21)29-22/h1-17,35H,18H2,(H,30,31,32,33)/b11-8+,14-9+ |
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| InChIKey | HWJRCRHRKQMNQM-GBMJPCLJSA-N |
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| XLogP | 5.10 |
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| TPSA | 113.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 475.51 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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)-1-[2-hydroxy-5-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-5-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-en-1-one (CID 10600630) is (E)-1-[2-hydroxy-5-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-5-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-5-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-en-1-one is O=C(/C=C/c1cccc(/C=C/c2ccc3ccccc3n2)c1)c1cc(OCc2nn[nH]n2)ccc1O.
What is the InChIKey of (E)-1-[2-hydroxy-5-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-en-1-one?
The InChIKey is HWJRCRHRKQMNQM-GBMJPCLJSA-N. The full InChI is InChI=1S/C28H21N5O3/c34-26(24-17-23(13-15-27(24)35)36-18-28-30-32-33-31-28)14-9-20-5-3-4-19(16-20)8-11-22-12-10-21-6-1-2-7-25(21)29-22/h1-17,35H,18H2,(H,30,31,32,33)/b11-8+,14-9+.
What are the key properties of (E)-1-[2-hydroxy-5-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-en-1-one?
(E)-1-[2-hydroxy-5-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-en-1-one has a molecular weight of 475.51 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-5-(2H-tetrazol-5-ylmethoxy)phenyl]-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 10600630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).