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

C26H21FO6S — CID 123180484

IUPACmethyl 3-[4-[[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(OC2=C(c3ccc(OC)c(F)c3)S(=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C26H21FO6S/c1-30-19-10-11-20-23(15-19)34(29)26(17-7-12-22(31-2)21(27)14-17)25(20)33-18-8-4-16(5-9-18)6-13-24(28)32-3/h4-15H,1-3H3
InChIKeySZPHSXQTBPBIIH-UHFFFAOYSA-N
MW480.51 g/mol
LogP5.06
Rot. Bonds7

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

methyl 3-[4-[[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (PubChem CID 123180484) has the molecular formula C26H21FO6S and a molecular weight of 480.51 g/mol. Its IUPAC name is methyl 3-[4-[[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
PubChem CID123180484
Molecular FormulaC26H21FO6S
Molecular Weight480.51 g/mol
Exact Mass480.10
IUPAC Namemethyl 3-[4-[[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(OC2=C(c3ccc(OC)c(F)c3)S(=O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C26H21FO6S/c1-30-19-10-11-20-23(15-19)34(29)26(17-7-12-22(31-2)21(27)14-17)25(20)33-18-8-4-16(5-9-18)6-13-24(28)32-3/h4-15H,1-3H3
InChIKeySZPHSXQTBPBIIH-UHFFFAOYSA-N
XLogP5.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 55.06
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-[[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (CID 123180484) is methyl 3-[4-[[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(OC2=C(c3ccc(OC)c(F)c3)S(=O)c3cc(OC)ccc32)cc1.
What is the InChIKey of methyl 3-[4-[[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The InChIKey is SZPHSXQTBPBIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FO6S/c1-30-19-10-11-20-23(15-19)34(29)26(17-7-12-22(31-2)21(27)14-17)25(20)33-18-8-4-16(5-9-18)6-13-24(28)32-3/h4-15H,1-3H3.
What are the key properties of methyl 3-[4-[[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
methyl 3-[4-[[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate has a molecular weight of 480.51 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-oxo-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 123180484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).