About methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate
methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate (PubChem CID 70165042) has the molecular formula C23H27ClFNO7S
and a molecular weight of 515.99 g/mol. Its IUPAC name is methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate.
Molecular Properties
| Compound Name | methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate |
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| PubChem CID | 70165042 |
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| Molecular Formula | C23H27ClFNO7S |
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| Molecular Weight | 515.99 g/mol |
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| Exact Mass | 515.12 |
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| IUPAC Name | methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate |
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| SMILES | CCC(=O)N(C(=O)C1=C(C(=O)OCOC)CCCC1)c1cc(SC(C)C(=O)OC)c(Cl)cc1F |
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| InChI | InChI=1S/C23H27ClFNO7S/c1-5-20(27)26(21(28)14-8-6-7-9-15(14)23(30)33-12-31-3)18-11-19(16(24)10-17(18)25)34-13(2)22(29)32-4/h10-11,13H,5-9,12H2,1-4H3 |
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| InChIKey | NCVHNHHYPUHZFY-UHFFFAOYSA-N |
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| XLogP | 4.42 |
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| TPSA | 99.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.99 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The IUPAC name of methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate (CID 70165042) is methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate is CCC(=O)N(C(=O)C1=C(C(=O)OCOC)CCCC1)c1cc(SC(C)C(=O)OC)c(Cl)cc1F.
What is the InChIKey of methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
The InChIKey is NCVHNHHYPUHZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO7S/c1-5-20(27)26(21(28)14-8-6-7-9-15(14)23(30)33-12-31-3)18-11-19(16(24)10-17(18)25)34-13(2)22(29)32-4/h10-11,13H,5-9,12H2,1-4H3.
What are the key properties of methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate?
methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate has a molecular weight of 515.99 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 2-[[4-chloro-2-fluoro-5-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]-propanoylcarbamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 70165042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).