Fenbufen Impurity 1

CAT: 1596-AR-F09882-05Size: 150Dry Ice: NoHazardous: No

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CAT#:1596-AR-F09882-05Size:150

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CAS Number

6918-68-9

Molecular Formula

C20H18O6

Molecular Weight

354.36

API Name

Fenbufen

Chemical Information

Fenbufen Impurity 13

CAS Number	6918-68-9
PubChem CID	4272245
IUPAC Name	4-[4-[4-(3-carboxypropanoyl)phenyl]phenyl]-4-oxobutanoic acid
Molecular Formula	C20H18O6
Molecular Weight	354.4
XLogP	2.3
Topological Polar Surface Area	109
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Heavy Atom Count	26
Formal Charge	0
Complexity	476

SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)CCC(=O)O)C(=O)CCC(=O)O

InChI

InChI=1S/C20H18O6/c21-17(9-11-19(23)24)15-5-1-13(2-6-15)14-3-7-16(8-4-14)18(22)10-12-20(25)26/h1-8H,9-12H2,(H,23,24)(H,25,26)

InChIKey

POULJDNNTMAJNC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6918-68-9

CID: 4272245

Formula: C20H18O6

MW: 354.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	354.4
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	354.11033829
Monoisotopic Mass	354.11033829
Topological Polar Surface Area	109 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	476
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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