About 4-O-cyclohexyl 1-O-[4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenyl] 2-methylidenebutanedioate
4-O-cyclohexyl 1-O-[4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenyl] 2-methylidenebutanedioate (PubChem CID 155241459) has the molecular formula C33H29FO7S
and a molecular weight of 588.65 g/mol. Its IUPAC name is 4-O-cyclohexyl 1-O-[4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenyl] 2-methylidenebutanedioate.
Molecular Properties
| Compound Name | 4-O-cyclohexyl 1-O-[4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenyl] 2-methylidenebutanedioate |
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| PubChem CID | 155241459 |
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| Molecular Formula | C33H29FO7S |
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| Molecular Weight | 588.65 g/mol |
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| Exact Mass | 588.16 |
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| IUPAC Name | 4-O-cyclohexyl 1-O-[4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenyl] 2-methylidenebutanedioate |
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| SMILES | C=C(F)C(=O)Oc1ccc(SC(=O)c2ccc(-c3ccc(OC(=O)C(=C)CC(=O)OC4CCCCC4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C33H29FO7S/c1-21(20-30(35)39-26-6-4-3-5-7-26)31(36)40-27-14-12-24(13-15-27)23-8-10-25(11-9-23)33(38)42-29-18-16-28(17-19-29)41-32(37)22(2)34/h8-19,26H,1-7,20H2 |
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| InChIKey | DLJCPCXJWMNMFS-UHFFFAOYSA-N |
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| XLogP | 7.40 |
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| TPSA | 95.97 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 588.65 |
| LogP ≤ 5 | 7.40 |
| 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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Frequently Asked Questions
What is the IUPAC name of 4-O-cyclohexyl 1-O-[4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-cyclohexyl 1-O-[4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenyl] 2-methylidenebutanedioate (CID 155241459) is 4-O-cyclohexyl 1-O-[4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-cyclohexyl 1-O-[4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-cyclohexyl 1-O-[4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenyl] 2-methylidenebutanedioate is C=C(F)C(=O)Oc1ccc(SC(=O)c2ccc(-c3ccc(OC(=O)C(=C)CC(=O)OC4CCCCC4)cc3)cc2)cc1.
What is the InChIKey of 4-O-cyclohexyl 1-O-[4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenyl] 2-methylidenebutanedioate?
The InChIKey is DLJCPCXJWMNMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FO7S/c1-21(20-30(35)39-26-6-4-3-5-7-26)31(36)40-27-14-12-24(13-15-27)23-8-10-25(11-9-23)33(38)42-29-18-16-28(17-19-29)41-32(37)22(2)34/h8-19,26H,1-7,20H2.
What are the key properties of 4-O-cyclohexyl 1-O-[4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenyl] 2-methylidenebutanedioate?
4-O-cyclohexyl 1-O-[4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenyl] 2-methylidenebutanedioate has a molecular weight of 588.65 g/mol, XLogP of 7.40, 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-[4-[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]sulfanylcarbonylphenyl]phenyl] 2-methylidenebutanedioate is sourced from PubChem (CID 155241459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).