About [2-[1-(2-bromophenyl)sulfanyl-4-[4-(4-bromophenyl)sulfanyl-2-oxo-5H-1-benzoxepin-3-yl]-3-methylbut-2-enyl]phenyl] formate
[2-[1-(2-bromophenyl)sulfanyl-4-[4-(4-bromophenyl)sulfanyl-2-oxo-5H-1-benzoxepin-3-yl]-3-methylbut-2-enyl]phenyl] formate (PubChem CID 142831672) has the molecular formula C34H26Br2O4S2
and a molecular weight of 722.52 g/mol. Its IUPAC name is [2-[1-(2-bromophenyl)sulfanyl-4-[4-(4-bromophenyl)sulfanyl-2-oxo-5H-1-benzoxepin-3-yl]-3-methylbut-2-enyl]phenyl] formate.
Molecular Properties
| Compound Name | [2-[1-(2-bromophenyl)sulfanyl-4-[4-(4-bromophenyl)sulfanyl-2-oxo-5H-1-benzoxepin-3-yl]-3-methylbut-2-enyl]phenyl] formate |
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| PubChem CID | 142831672 |
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| Molecular Formula | C34H26Br2O4S2 |
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| Molecular Weight | 722.52 g/mol |
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| Exact Mass | 719.96 |
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| IUPAC Name | [2-[1-(2-bromophenyl)sulfanyl-4-[4-(4-bromophenyl)sulfanyl-2-oxo-5H-1-benzoxepin-3-yl]-3-methylbut-2-enyl]phenyl] formate |
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| SMILES | CC(=CC(Sc1ccccc1Br)c1ccccc1OC=O)CC1=C(Sc2ccc(Br)cc2)Cc2ccccc2OC1=O |
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| InChI | InChI=1S/C34H26Br2O4S2/c1-22(19-32(42-31-13-7-4-10-28(31)36)26-9-3-6-12-30(26)39-21-37)18-27-33(41-25-16-14-24(35)15-17-25)20-23-8-2-5-11-29(23)40-34(27)38/h2-17,19,21,32H,18,20H2,1H3 |
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| InChIKey | MQWRPENOCKPCQV-UHFFFAOYSA-N |
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| XLogP | 10.12 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 | 722.52 |
| LogP ≤ 5 | 10.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[1-(2-bromophenyl)sulfanyl-4-[4-(4-bromophenyl)sulfanyl-2-oxo-5H-1-benzoxepin-3-yl]-3-methylbut-2-enyl]phenyl] formate?
The IUPAC name of [2-[1-(2-bromophenyl)sulfanyl-4-[4-(4-bromophenyl)sulfanyl-2-oxo-5H-1-benzoxepin-3-yl]-3-methylbut-2-enyl]phenyl] formate (CID 142831672) is [2-[1-(2-bromophenyl)sulfanyl-4-[4-(4-bromophenyl)sulfanyl-2-oxo-5H-1-benzoxepin-3-yl]-3-methylbut-2-enyl]phenyl] formate.
What is the SMILES notation for [2-[1-(2-bromophenyl)sulfanyl-4-[4-(4-bromophenyl)sulfanyl-2-oxo-5H-1-benzoxepin-3-yl]-3-methylbut-2-enyl]phenyl] formate?
The canonical SMILES for [2-[1-(2-bromophenyl)sulfanyl-4-[4-(4-bromophenyl)sulfanyl-2-oxo-5H-1-benzoxepin-3-yl]-3-methylbut-2-enyl]phenyl] formate is CC(=CC(Sc1ccccc1Br)c1ccccc1OC=O)CC1=C(Sc2ccc(Br)cc2)Cc2ccccc2OC1=O.
What is the InChIKey of [2-[1-(2-bromophenyl)sulfanyl-4-[4-(4-bromophenyl)sulfanyl-2-oxo-5H-1-benzoxepin-3-yl]-3-methylbut-2-enyl]phenyl] formate?
The InChIKey is MQWRPENOCKPCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Br2O4S2/c1-22(19-32(42-31-13-7-4-10-28(31)36)26-9-3-6-12-30(26)39-21-37)18-27-33(41-25-16-14-24(35)15-17-25)20-23-8-2-5-11-29(23)40-34(27)38/h2-17,19,21,32H,18,20H2,1H3.
What are the key properties of [2-[1-(2-bromophenyl)sulfanyl-4-[4-(4-bromophenyl)sulfanyl-2-oxo-5H-1-benzoxepin-3-yl]-3-methylbut-2-enyl]phenyl] formate?
[2-[1-(2-bromophenyl)sulfanyl-4-[4-(4-bromophenyl)sulfanyl-2-oxo-5H-1-benzoxepin-3-yl]-3-methylbut-2-enyl]phenyl] formate has a molecular weight of 722.52 g/mol, XLogP of 10.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-bromophenyl)sulfanyl-4-[4-(4-bromophenyl)sulfanyl-2-oxo-5H-1-benzoxepin-3-yl]-3-methylbut-2-enyl]phenyl] formate is sourced from PubChem (CID 142831672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).