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

C25H19FO5S — CID 123955111

IUPACmethyl 3-[4-[[2-(4-fluorophenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(OC2=C(c3ccc(F)cc3)S(=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C25H19FO5S/c1-29-20-12-13-21-22(15-20)32(28)25(17-6-8-18(26)9-7-17)24(21)31-19-10-3-16(4-11-19)5-14-23(27)30-2/h3-15H,1-2H3
InChIKeyQNDIONKVBAKVCW-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.05
Rot. Bonds6

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

methyl 3-[4-[[2-(4-fluorophenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (PubChem CID 123955111) has the molecular formula C25H19FO5S and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl 3-[4-[[2-(4-fluorophenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-(4-fluorophenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
PubChem CID123955111
Molecular FormulaC25H19FO5S
Molecular Weight450.49 g/mol
Exact Mass450.09
IUPAC Namemethyl 3-[4-[[2-(4-fluorophenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(OC2=C(c3ccc(F)cc3)S(=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C25H19FO5S/c1-29-20-12-13-21-22(15-20)32(28)25(17-6-8-18(26)9-7-17)24(21)31-19-10-3-16(4-11-19)5-14-23(27)30-2/h3-15H,1-2H3
InChIKeyQNDIONKVBAKVCW-UHFFFAOYSA-N
XLogP5.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[2-(4-fluorophenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[[2-(4-fluorophenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (CID 123955111) is methyl 3-[4-[[2-(4-fluorophenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[[2-(4-fluorophenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[[2-(4-fluorophenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(OC2=C(c3ccc(F)cc3)S(=O)c3cc(OC)ccc32)cc1.
What is the InChIKey of methyl 3-[4-[[2-(4-fluorophenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The InChIKey is QNDIONKVBAKVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FO5S/c1-29-20-12-13-21-22(15-20)32(28)25(17-6-8-18(26)9-7-17)24(21)31-19-10-3-16(4-11-19)5-14-23(27)30-2/h3-15H,1-2H3.
What are the key properties of methyl 3-[4-[[2-(4-fluorophenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
methyl 3-[4-[[2-(4-fluorophenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate has a molecular weight of 450.49 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-(4-fluorophenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 123955111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).