(E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal

C26H19F3O3S — CID 129228239

IUPAC(E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal
SMILESCOc1ccc2c(Oc3ccc(/C=C/C=O)cc3)c(C(F)(F)c3ccc(F)cc3C)sc2c1
InChIInChI=1S/C26H19F3O3S/c1-16-14-18(27)7-12-22(16)26(28,29)25-24(21-11-10-20(31-2)15-23(21)33-25)32-19-8-5-17(6-9-19)4-3-13-30/h3-15H,1-2H3/b4-3+
InChIKeyZBUGUTQMRDJSKH-ONEGZZNKSA-N
MW468.50 g/mol
LogP7.50
Rot. Bonds7

About (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal

(E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal (PubChem CID 129228239) has the molecular formula C26H19F3O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal
PubChem CID129228239
Molecular FormulaC26H19F3O3S
Molecular Weight468.50 g/mol
Exact Mass468.10
IUPAC Name(E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal
SMILESCOc1ccc2c(Oc3ccc(/C=C/C=O)cc3)c(C(F)(F)c3ccc(F)cc3C)sc2c1
InChIInChI=1S/C26H19F3O3S/c1-16-14-18(27)7-12-22(16)26(28,29)25-24(21-11-10-20(31-2)15-23(21)33-25)32-19-8-5-17(6-9-19)4-3-13-30/h3-15H,1-2H3/b4-3+
InChIKeyZBUGUTQMRDJSKH-ONEGZZNKSA-N
XLogP7.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal?
The IUPAC name of (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal (CID 129228239) is (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal is COc1ccc2c(Oc3ccc(/C=C/C=O)cc3)c(C(F)(F)c3ccc(F)cc3C)sc2c1.
What is the InChIKey of (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal?
The InChIKey is ZBUGUTQMRDJSKH-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H19F3O3S/c1-16-14-18(27)7-12-22(16)26(28,29)25-24(21-11-10-20(31-2)15-23(21)33-25)32-19-8-5-17(6-9-19)4-3-13-30/h3-15H,1-2H3/b4-3+.
What are the key properties of (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal?
(E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal has a molecular weight of 468.50 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enal is sourced from PubChem (CID 129228239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).