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

C22H15FO2S — CID 573387

IUPAC2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2ccc(OCc3ccccc3F)cc2)Sc2ccccc21
InChIInChI=1S/C22H15FO2S/c23-19-7-3-1-5-16(19)14-25-17-11-9-15(10-12-17)13-21-22(24)18-6-2-4-8-20(18)26-21/h1-13H,14H2
InChIKeyUTJXEMLNXRZYKV-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.73
Rot. Bonds4

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

2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 573387) has the molecular formula C22H15FO2S and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID573387
Molecular FormulaC22H15FO2S
Molecular Weight362.43 g/mol
Exact Mass362.08
IUPAC Name2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESO=C1C(=Cc2ccc(OCc3ccccc3F)cc2)Sc2ccccc21
InChIInChI=1S/C22H15FO2S/c23-19-7-3-1-5-16(19)14-25-17-11-9-15(10-12-17)13-21-22(24)18-6-2-4-8-20(18)26-21/h1-13H,14H2
InChIKeyUTJXEMLNXRZYKV-UHFFFAOYSA-N
XLogP5.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.73
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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Related Compounds

(2Z)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126318139
2-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-benzothiophen-3-one
CID 4099675
(5E)-3-ethyl-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126113520
(2Z)-2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 2256359
(2Z)-2-[(4-methylphenyl)methylidene]-1-benzothiophen-3-one
CID 6509072
(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 1121429
(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 126217784
(5Z)-2-cyclopentylimino-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135971003
2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1-benzothiophen-3-one
CID 1103813
(5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137122879
(5E)-3-[4-(dimethylamino)phenyl]-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339048
(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354395

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of 2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one (CID 573387) is 2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for 2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for 2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one is O=C1C(=Cc2ccc(OCc3ccccc3F)cc2)Sc2ccccc21.
What is the InChIKey of 2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is UTJXEMLNXRZYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FO2S/c23-19-7-3-1-5-16(19)14-25-17-11-9-15(10-12-17)13-21-22(24)18-6-2-4-8-20(18)26-21/h1-13H,14H2.
What are the key properties of 2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one?
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 362.43 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 573387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).