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

C26H18F4O5S — CID 20536994

IUPACmethyl 3-fluoro-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Sc1ccc(F)cc1C(OC(=O)C(OC)(c1ccccc1)C(F)(F)F)=C2
InChIInChI=1S/C26H18F4O5S/c1-33-23(31)16-9-8-15-12-20(19-14-18(27)10-11-21(19)36-22(15)13-16)35-24(32)25(34-2,26(28,29)30)17-6-4-3-5-7-17/h3-14H,1-2H3
InChIKeyXYJAWGAPRFGODA-UHFFFAOYSA-N
MW518.48 g/mol
LogP6.22
Rot. Bonds5

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

methyl 3-fluoro-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-9-carboxylate (PubChem CID 20536994) has the molecular formula C26H18F4O5S and a molecular weight of 518.48 g/mol. Its IUPAC name is methyl 3-fluoro-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-9-carboxylate
PubChem CID20536994
Molecular FormulaC26H18F4O5S
Molecular Weight518.48 g/mol
Exact Mass518.08
IUPAC Namemethyl 3-fluoro-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Sc1ccc(F)cc1C(OC(=O)C(OC)(c1ccccc1)C(F)(F)F)=C2
InChIInChI=1S/C26H18F4O5S/c1-33-23(31)16-9-8-15-12-20(19-14-18(27)10-11-21(19)36-22(15)13-16)35-24(32)25(34-2,26(28,29)30)17-6-4-3-5-7-17/h3-14H,1-2H3
InChIKeyXYJAWGAPRFGODA-UHFFFAOYSA-N
XLogP6.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-9-carboxylate?
The IUPAC name of methyl 3-fluoro-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-9-carboxylate (CID 20536994) is methyl 3-fluoro-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-9-carboxylate.
What is the SMILES notation for methyl 3-fluoro-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-9-carboxylate?
The canonical SMILES for methyl 3-fluoro-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-9-carboxylate is COC(=O)c1ccc2c(c1)Sc1ccc(F)cc1C(OC(=O)C(OC)(c1ccccc1)C(F)(F)F)=C2.
What is the InChIKey of methyl 3-fluoro-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-9-carboxylate?
The InChIKey is XYJAWGAPRFGODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4O5S/c1-33-23(31)16-9-8-15-12-20(19-14-18(27)10-11-21(19)36-22(15)13-16)35-24(32)25(34-2,26(28,29)30)17-6-4-3-5-7-17/h3-14H,1-2H3.
What are the key properties of methyl 3-fluoro-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-9-carboxylate?
methyl 3-fluoro-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-9-carboxylate has a molecular weight of 518.48 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybenzo[b][1]benzothiepine-9-carboxylate is sourced from PubChem (CID 20536994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).