About (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]-3-hydroxyprop-1-enyl]phenyl]prop-2-enoic acid
(E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]-3-hydroxyprop-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 22009003) has the molecular formula C26H22Cl2O4
and a molecular weight of 469.36 g/mol. Its IUPAC name is (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]-3-hydroxyprop-1-enyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]-3-hydroxyprop-1-enyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 22009003 |
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| Molecular Formula | C26H22Cl2O4 |
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| Molecular Weight | 469.36 g/mol |
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| Exact Mass | 468.09 |
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| IUPAC Name | (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]-3-hydroxyprop-1-enyl]phenyl]prop-2-enoic acid |
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| SMILES | Cc1cccc(C(O)/C=C/c2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl |
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| InChI | InChI=1S/C26H22Cl2O4/c1-17-6-4-9-20(26(17)32-16-21-22(27)10-5-11-23(21)28)24(29)14-12-18-7-2-3-8-19(18)13-15-25(30)31/h2-15,24,29H,16H2,1H3,(H,30,31)/b14-12+,15-13+ |
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| InChIKey | ZUTBBKRPWXCWAZ-QUMQEAAQSA-N |
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| XLogP | 6.73 |
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| TPSA | 66.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 469.36 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]-3-hydroxyprop-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]-3-hydroxyprop-1-enyl]phenyl]prop-2-enoic acid (CID 22009003) is (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]-3-hydroxyprop-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]-3-hydroxyprop-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]-3-hydroxyprop-1-enyl]phenyl]prop-2-enoic acid is Cc1cccc(C(O)/C=C/c2ccccc2/C=C/C(=O)O)c1OCc1c(Cl)cccc1Cl.
What is the InChIKey of (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]-3-hydroxyprop-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is ZUTBBKRPWXCWAZ-QUMQEAAQSA-N. The full InChI is InChI=1S/C26H22Cl2O4/c1-17-6-4-9-20(26(17)32-16-21-22(27)10-5-11-23(21)28)24(29)14-12-18-7-2-3-8-19(18)13-15-25(30)31/h2-15,24,29H,16H2,1H3,(H,30,31)/b14-12+,15-13+.
What are the key properties of (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]-3-hydroxyprop-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]-3-hydroxyprop-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 469.36 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(E)-3-[2-[(2,6-dichlorophenyl)methoxy]-3-methylphenyl]-3-hydroxyprop-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22009003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).