methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

C26H19F3O6S — CID 123404193

IUPACmethyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(OC2=C(c3ccc(OC(F)(F)F)cc3)S(=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C26H19F3O6S/c1-32-20-12-13-21-22(15-20)36(31)25(17-6-10-19(11-7-17)35-26(27,28)29)24(21)34-18-8-3-16(4-9-18)5-14-23(30)33-2/h3-15H,1-2H3
InChIKeyNGJKYTXZXSIWIL-UHFFFAOYSA-N
MW516.49 g/mol
LogP5.81
Rot. Bonds7

About methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (PubChem CID 123404193) has the molecular formula C26H19F3O6S and a molecular weight of 516.49 g/mol. Its IUPAC name is methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
PubChem CID123404193
Molecular FormulaC26H19F3O6S
Molecular Weight516.49 g/mol
Exact Mass516.09
IUPAC Namemethyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(OC2=C(c3ccc(OC(F)(F)F)cc3)S(=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C26H19F3O6S/c1-32-20-12-13-21-22(15-20)36(31)25(17-6-10-19(11-7-17)35-26(27,28)29)24(21)34-18-8-3-16(4-9-18)5-14-23(30)33-2/h3-15H,1-2H3
InChIKeyNGJKYTXZXSIWIL-UHFFFAOYSA-N
XLogP5.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (CID 123404193) is methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(OC2=C(c3ccc(OC(F)(F)F)cc3)S(=O)c3cc(OC)ccc32)cc1.
What is the InChIKey of methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The InChIKey is NGJKYTXZXSIWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3O6S/c1-32-20-12-13-21-22(15-20)36(31)25(17-6-10-19(11-7-17)35-26(27,28)29)24(21)34-18-8-3-16(4-9-18)5-14-23(30)33-2/h3-15H,1-2H3.
What are the key properties of methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate has a molecular weight of 516.49 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[6-methoxy-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 123404193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).