About methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (PubChem CID 86629305) has the molecular formula C33H35NO4
and a molecular weight of 509.65 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.
Molecular Properties
| Compound Name | methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate |
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| PubChem CID | 86629305 |
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| Molecular Formula | C33H35NO4 |
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| Molecular Weight | 509.65 g/mol |
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| Exact Mass | 509.26 |
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| IUPAC Name | methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate |
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| SMILES | COC(=O)COc1ccc(OC/C=C(\c2ccc(C#CCN(C)C)cc2)c2ccc(C3CC3)cc2)cc1C |
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| InChI | InChI=1S/C33H35NO4/c1-24-22-30(17-18-32(24)38-23-33(35)36-4)37-21-19-31(29-15-13-27(14-16-29)26-11-12-26)28-9-7-25(8-10-28)6-5-20-34(2)3/h7-10,13-19,22,26H,11-12,20-21,23H2,1-4H3/b31-19+ |
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| InChIKey | VJJUANGKWUJRND-ZCTHSVRISA-N |
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| XLogP | 5.85 |
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| TPSA | 48.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 509.65 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate (CID 86629305) is methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is COC(=O)COc1ccc(OC/C=C(\c2ccc(C#CCN(C)C)cc2)c2ccc(C3CC3)cc2)cc1C.
What is the InChIKey of methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?
The InChIKey is VJJUANGKWUJRND-ZCTHSVRISA-N. The full InChI is InChI=1S/C33H35NO4/c1-24-22-30(17-18-32(24)38-23-33(35)36-4)37-21-19-31(29-15-13-27(14-16-29)26-11-12-26)28-9-7-25(8-10-28)6-5-20-34(2)3/h7-10,13-19,22,26H,11-12,20-21,23H2,1-4H3/b31-19+.
What are the key properties of methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate?
methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate has a molecular weight of 509.65 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 86629305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).