methyl 3-fluoro-5-hydroxy-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)benzo[b][1]benzothiepine-9-carboxylate

C26H18F4O5S — CID 70548260

About methyl 3-fluoro-5-hydroxy-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)benzo[b][1]benzothiepine-9-carboxylate

methyl 3-fluoro-5-hydroxy-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)benzo[b][1]benzothiepine-9-carboxylate (PubChem CID 70548260) has the molecular formula C26H18F4O5S and a molecular weight of 518.48 g/mol. Its IUPAC name is methyl 3-fluoro-5-hydroxy-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)benzo[b][1]benzothiepine-9-carboxylate.

Molecular Properties

• Compound Name: methyl 3-fluoro-5-hydroxy-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)benzo[b][1]benzothiepine-9-carboxylate
• PubChem CID: 70548260
• Molecular Formula: C26H18F4O5S
• Molecular Weight: 518.48 g/mol
• Exact Mass: 518.08
• IUPAC Name: methyl 3-fluoro-5-hydroxy-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)benzo[b][1]benzothiepine-9-carboxylate
• SMILES: COC(=O)c1cc2c(c(C(=O)C(OC)(c3ccccc3)C(F)(F)F)c1)C=C(O)c1cc(F)ccc1S2
• InChI: InChI=1S/C26H18F4O5S/c1-34-24(33)14-10-18(23(32)25(35-2,26(28,29)30)15-6-4-3-5-7-15)17-13-20(31)19-12-16(27)8-9-21(19)36-22(17)11-14/h3-13,31H,1-2H3
• InChIKey: QERLLBQXTGXHRR-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-hydroxy-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)benzo[b][1]benzothiepine-9-carboxylate?

The IUPAC name of methyl 3-fluoro-5-hydroxy-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)benzo[b][1]benzothiepine-9-carboxylate (CID 70548260) is methyl 3-fluoro-5-hydroxy-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)benzo[b][1]benzothiepine-9-carboxylate.

What is the SMILES notation for methyl 3-fluoro-5-hydroxy-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)benzo[b][1]benzothiepine-9-carboxylate?

The canonical SMILES for methyl 3-fluoro-5-hydroxy-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)benzo[b][1]benzothiepine-9-carboxylate is COC(=O)c1cc2c(c(C(=O)C(OC)(c3ccccc3)C(F)(F)F)c1)C=C(O)c1cc(F)ccc1S2.

What is the InChIKey of methyl 3-fluoro-5-hydroxy-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)benzo[b][1]benzothiepine-9-carboxylate?

The InChIKey is QERLLBQXTGXHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4O5S/c1-34-24(33)14-10-18(23(32)25(35-2,26(28,29)30)15-6-4-3-5-7-15)17-13-20(31)19-12-16(27)8-9-21(19)36-22(17)11-14/h3-13,31H,1-2H3.

What are the key properties of methyl 3-fluoro-5-hydroxy-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)benzo[b][1]benzothiepine-9-carboxylate?

methyl 3-fluoro-5-hydroxy-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)benzo[b][1]benzothiepine-9-carboxylate has a molecular weight of 518.48 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-fluoro-5-hydroxy-7-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)benzo[b][1]benzothiepine-9-carboxylate is sourced from PubChem (CID 70548260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).