About 4-O-cyclohexyl 1-O-[2-fluoro-4-[6-[4-(2-fluoroprop-2-enoylsulfanyl)phenyl]naphthalen-2-yl]sulfanylcarbonylphenyl] 2-methylidenebutanedioate
4-O-cyclohexyl 1-O-[2-fluoro-4-[6-[4-(2-fluoroprop-2-enoylsulfanyl)phenyl]naphthalen-2-yl]sulfanylcarbonylphenyl] 2-methylidenebutanedioate (PubChem CID 155241996) has the molecular formula C37H30F2O6S2
and a molecular weight of 672.77 g/mol. Its IUPAC name is 4-O-cyclohexyl 1-O-[2-fluoro-4-[6-[4-(2-fluoroprop-2-enoylsulfanyl)phenyl]naphthalen-2-yl]sulfanylcarbonylphenyl] 2-methylidenebutanedioate.
Molecular Properties
| Compound Name | 4-O-cyclohexyl 1-O-[2-fluoro-4-[6-[4-(2-fluoroprop-2-enoylsulfanyl)phenyl]naphthalen-2-yl]sulfanylcarbonylphenyl] 2-methylidenebutanedioate |
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| PubChem CID | 155241996 |
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| Molecular Formula | C37H30F2O6S2 |
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| Molecular Weight | 672.77 g/mol |
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| Exact Mass | 672.15 |
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| IUPAC Name | 4-O-cyclohexyl 1-O-[2-fluoro-4-[6-[4-(2-fluoroprop-2-enoylsulfanyl)phenyl]naphthalen-2-yl]sulfanylcarbonylphenyl] 2-methylidenebutanedioate |
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| SMILES | C=C(F)C(=O)Sc1ccc(-c2ccc3cc(SC(=O)c4ccc(OC(=O)C(=C)CC(=O)OC5CCCCC5)c(F)c4)ccc3c2)cc1 |
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| InChI | InChI=1S/C37H30F2O6S2/c1-22(18-34(40)44-29-6-4-3-5-7-29)35(41)45-33-17-13-28(21-32(33)39)37(43)47-31-16-12-26-19-25(8-9-27(26)20-31)24-10-14-30(15-11-24)46-36(42)23(2)38/h8-17,19-21,29H,1-7,18H2 |
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| InChIKey | ARBKCBBQLJMHIA-UHFFFAOYSA-N |
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| XLogP | 9.41 |
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| TPSA | 86.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 672.77 |
| LogP ≤ 5 | 9.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Analyze 4-O-cyclohexyl 1-O-[2-fluoro-4-[6-[4-(2-fluoroprop-2-enoylsulfanyl)phenyl]naphthalen-2-yl]sulfanylcarbonylphenyl] 2-methylidenebutanedioate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-O-cyclohexyl 1-O-[2-fluoro-4-[6-[4-(2-fluoroprop-2-enoylsulfanyl)phenyl]naphthalen-2-yl]sulfanylcarbonylphenyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-cyclohexyl 1-O-[2-fluoro-4-[6-[4-(2-fluoroprop-2-enoylsulfanyl)phenyl]naphthalen-2-yl]sulfanylcarbonylphenyl] 2-methylidenebutanedioate (CID 155241996) is 4-O-cyclohexyl 1-O-[2-fluoro-4-[6-[4-(2-fluoroprop-2-enoylsulfanyl)phenyl]naphthalen-2-yl]sulfanylcarbonylphenyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-cyclohexyl 1-O-[2-fluoro-4-[6-[4-(2-fluoroprop-2-enoylsulfanyl)phenyl]naphthalen-2-yl]sulfanylcarbonylphenyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-cyclohexyl 1-O-[2-fluoro-4-[6-[4-(2-fluoroprop-2-enoylsulfanyl)phenyl]naphthalen-2-yl]sulfanylcarbonylphenyl] 2-methylidenebutanedioate is C=C(F)C(=O)Sc1ccc(-c2ccc3cc(SC(=O)c4ccc(OC(=O)C(=C)CC(=O)OC5CCCCC5)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 4-O-cyclohexyl 1-O-[2-fluoro-4-[6-[4-(2-fluoroprop-2-enoylsulfanyl)phenyl]naphthalen-2-yl]sulfanylcarbonylphenyl] 2-methylidenebutanedioate?
The InChIKey is ARBKCBBQLJMHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F2O6S2/c1-22(18-34(40)44-29-6-4-3-5-7-29)35(41)45-33-17-13-28(21-32(33)39)37(43)47-31-16-12-26-19-25(8-9-27(26)20-31)24-10-14-30(15-11-24)46-36(42)23(2)38/h8-17,19-21,29H,1-7,18H2.
What are the key properties of 4-O-cyclohexyl 1-O-[2-fluoro-4-[6-[4-(2-fluoroprop-2-enoylsulfanyl)phenyl]naphthalen-2-yl]sulfanylcarbonylphenyl] 2-methylidenebutanedioate?
4-O-cyclohexyl 1-O-[2-fluoro-4-[6-[4-(2-fluoroprop-2-enoylsulfanyl)phenyl]naphthalen-2-yl]sulfanylcarbonylphenyl] 2-methylidenebutanedioate has a molecular weight of 672.77 g/mol, XLogP of 9.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-cyclohexyl 1-O-[2-fluoro-4-[6-[4-(2-fluoroprop-2-enoylsulfanyl)phenyl]naphthalen-2-yl]sulfanylcarbonylphenyl] 2-methylidenebutanedioate is sourced from PubChem (CID 155241996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).