Indobufen Impurity 26

CAT: 1299-RM-I041552-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-I041552-01Size:10 mg

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CAS Number

36691-07-3

Synonyms

Ethyl 2- (4- (1,3-dioxoisoindolin-2-yl) phenyl) butanoate

Molecular Formula

C20H19NO4

Molecular Weight

337.37

Target Alternative Name

Indobufen

Product Name Synonym

Ethyl 2- (4- (1,3-dioxoisoindolin-2-yl) phenyl) butanoate

Chemical Information

Indobufen Impurity N2

CAS Number	36691-07-3
PubChem CID	22767614
IUPAC Name	ethyl 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]butanoate
Molecular Formula	C20H19NO4
Molecular Weight	337.4
XLogP	3.5
Topological Polar Surface Area	63.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	25
Formal Charge	0
Complexity	500

SMILES

CCC(C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C2=O)C(=O)OCC

InChI

InChI=1S/C20H19NO4/c1-3-15(20(24)25-4-2)13-9-11-14(12-10-13)21-18(22)16-7-5-6-8-17(16)19(21)23/h5-12,15H,3-4H2,1-2H3

InChIKey

WIFMMBZXMBRQAS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 36691-07-3

CID: 22767614

Formula: C20H19NO4

MW: 337.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	337.4
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	337.13140809
Monoisotopic Mass	337.13140809
Topological Polar Surface Area	63.7 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	500
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes