About [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
[4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 121418245) has the molecular formula C30H28FNO5
and a molecular weight of 501.55 g/mol. Its IUPAC name is [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate.
Molecular Properties
| Compound Name | [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate |
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| PubChem CID | 121418245 |
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| Molecular Formula | C30H28FNO5 |
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| Molecular Weight | 501.55 g/mol |
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| Exact Mass | 501.20 |
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| IUPAC Name | [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate |
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| SMILES | COc1cc(/C=C2/C(C)=C(CC(=O)Nc3cccc(C)c3)c3cc(F)ccc32)cc(OC)c1OC(C)=O |
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| InChI | InChI=1S/C30H28FNO5/c1-17-7-6-8-22(11-17)32-29(34)16-25-18(2)24(23-10-9-21(31)15-26(23)25)12-20-13-27(35-4)30(37-19(3)33)28(14-20)36-5/h6-15H,16H2,1-5H3,(H,32,34)/b24-12- |
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| InChIKey | VZQYYMURARWCEO-MSXFZWOLSA-N |
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| XLogP | 6.43 |
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| TPSA | 73.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.55 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate (CID 121418245) is [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate is COc1cc(/C=C2/C(C)=C(CC(=O)Nc3cccc(C)c3)c3cc(F)ccc32)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is VZQYYMURARWCEO-MSXFZWOLSA-N. The full InChI is InChI=1S/C30H28FNO5/c1-17-7-6-8-22(11-17)32-29(34)16-25-18(2)24(23-10-9-21(31)15-26(23)25)12-20-13-27(35-4)30(37-19(3)33)28(14-20)36-5/h6-15H,16H2,1-5H3,(H,32,34)/b24-12-.
What are the key properties of [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate?
[4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 501.55 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 121418245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).