(2Z)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one

C22H14ClFO2S — CID 126316803

IUPAC(2Z)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)Sc2ccccc21
InChIInChI=1S/C22H14ClFO2S/c23-18-8-4-9-19(24)17(18)13-26-15-6-3-5-14(11-15)12-21-22(25)16-7-1-2-10-20(16)27-21/h1-12H,13H2/b21-12-
InChIKeyBXTSOXIZYPQMJZ-MTJSOVHGSA-N
MW396.87 g/mol
LogP6.39
Rot. Bonds4

About (2Z)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one

(2Z)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 126316803) has the molecular formula C22H14ClFO2S and a molecular weight of 396.87 g/mol. Its IUPAC name is (2Z)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID126316803
Molecular FormulaC22H14ClFO2S
Molecular Weight396.87 g/mol
Exact Mass396.04
IUPAC Name(2Z)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)Sc2ccccc21
InChIInChI=1S/C22H14ClFO2S/c23-18-8-4-9-19(24)17(18)13-26-15-6-3-5-14(11-15)12-21-22(25)16-7-1-2-10-20(16)27-21/h1-12H,13H2/b21-12-
InChIKeyBXTSOXIZYPQMJZ-MTJSOVHGSA-N
XLogP6.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.87
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one (CID 126316803) is (2Z)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one is O=C1/C(=C/c2cccc(OCc3c(F)cccc3Cl)c2)Sc2ccccc21.
What is the InChIKey of (2Z)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is BXTSOXIZYPQMJZ-MTJSOVHGSA-N. The full InChI is InChI=1S/C22H14ClFO2S/c23-18-8-4-9-19(24)17(18)13-26-15-6-3-5-14(11-15)12-21-22(25)16-7-1-2-10-20(16)27-21/h1-12H,13H2/b21-12-.
What are the key properties of (2Z)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
(2Z)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 396.87 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 126316803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).