CAS 1423030-14-1

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3Z)-3-[(3-bromo-4-fluorophenyl)methylidene]-2-benzofuran-1-one

2.1.2 InChI

InChI=1S/C15H8BrFO2/c16-12-7-9(5-6-13(12)17)8-14-10-3-1-2-4-11(10)15(18)19-14/h1-8H/b14-8-

2.1.3 InChI Key

CPTICOLUIJZBHY-ZSOIEALJSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=CC3=CC(=C(C=C3)F)Br)OC2=O

2.1.5 Isomeric SMILES

C1=CC=C2C(=C1)/C(=C/C3=CC(=C(C=C3)F)Br)/OC2=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1423030-14-1

2. (3z)-3-[(3-bromo-4-fluorophenyl)methylidene]-2-benzofuran-1-one

3. Schembl8159990

4. Mfcd29078376

5. Akos037644075

6. As-44439

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₈BrFO₂
Molecular Weight	319.12 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	26.3
Heavy Atom Count	19
Formal Charge	0
Complexity	396
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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