(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one

C22H14ClFO2S — CID 5287057

IUPAC(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccc(OCc3c(F)cccc3Cl)cc2)Sc2ccccc21
InChIInChI=1S/C22H14ClFO2S/c23-18-5-3-6-19(24)17(18)13-26-15-10-8-14(9-11-15)12-21-22(25)16-4-1-2-7-20(16)27-21/h1-12H,13H2/b21-12-
InChIKeyFSLSXEVIHKAOKE-MTJSOVHGSA-N
MW396.87 g/mol
LogP6.39
Rot. Bonds4

About (2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one

(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 5287057) has the molecular formula C22H14ClFO2S and a molecular weight of 396.87 g/mol. Its IUPAC name is (2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID5287057
Molecular FormulaC22H14ClFO2S
Molecular Weight396.87 g/mol
Exact Mass396.04
IUPAC Name(2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1/C(=C/c2ccc(OCc3c(F)cccc3Cl)cc2)Sc2ccccc21
InChIInChI=1S/C22H14ClFO2S/c23-18-5-3-6-19(24)17(18)13-26-15-10-8-14(9-11-15)12-21-22(25)16-4-1-2-7-20(16)27-21/h1-12H,13H2/b21-12-
InChIKeyFSLSXEVIHKAOKE-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-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one (CID 5287057) is (2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one is O=C1/C(=C/c2ccc(OCc3c(F)cccc3Cl)cc2)Sc2ccccc21.
What is the InChIKey of (2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is FSLSXEVIHKAOKE-MTJSOVHGSA-N. The full InChI is InChI=1S/C22H14ClFO2S/c23-18-5-3-6-19(24)17(18)13-26-15-10-8-14(9-11-15)12-21-22(25)16-4-1-2-7-20(16)27-21/h1-12H,13H2/b21-12-.
What are the key properties of (2Z)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
(2Z)-2-[[4-[(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-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 5287057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).