Isovanillin Impurity 1

CAT: 1596-AR-G02138-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-G02138-02Size:25 Units

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CAS Number

193552-54-4

Synonyms

5-hydroxy-2- (3-hydroxy-4-methoxybenzylidene) -7-methoxy-6-methylbenzofuran-3 (2H) -one

Molecular Formula

C18H16O6

Molecular Weight

328.32

API Name

Gefitinib

Chemical Information

6,3'-Dihydroxy-4,4'-dimethoxy-5-methylaurone

6,3'-Dihydroxy-4,4'-dimethoxy-5-methylaurone has been reported in Cyperus capitatus with data available.

CAS Number	193552-54-4
PubChem CID	42607780
IUPAC Name	(2E)-6-hydroxy-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-methoxy-5-methyl-1-benzofuran-3-one
Molecular Formula	C18H16O6
Molecular Weight	328.3
XLogP	3.2
Topological Polar Surface Area	85.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	24
Formal Charge	0
Complexity	504

SMILES

CC1=C(C2=C(C=C1O)O/C(=C/C3=CC(=C(C=C3)OC)O)/C2=O)OC

InChI

InChI=1S/C18H16O6/c1-9-11(19)8-14-16(18(9)23-3)17(21)15(24-14)7-10-4-5-13(22-2)12(20)6-10/h4-8,19-20H,1-3H3/b15-7+

InChIKey

IEOVAYFLORPJRQ-VIZOYTHASA-N

Chemical Structure

2D Structure

CAS: 193552-54-4

CID: 42607780

Formula: C18H16O6

MW: 328.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	328.3
XLogP3	3.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	328.09468823
Monoisotopic Mass	328.09468823
Topological Polar Surface Area	85.2 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	504
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
Compound Is Canonicalized	Yes

Catalog	Name
AR-G02137-01	Gefitinib Impurity 42 (Isovanillin)
AR-N01491-01	Nifedipine Impurity 1 (Benidipine Impurity 5)
AR-B01168-01	Benidipine Impurity 5 (Nifedipine Impurity 1)
AR-L01467-01	Levocabastine Impurity 1
AR-L06945-01	Levamisole Impurity 1
AR-I04047-01	Isepamicin Impurity 1
AR-I01960-01	Itopride Impurity 1
AR-I01859-01	Isoprenaline Impurity 1
AR-I04061-01	Isoflupredone Impurity 1
AR-I03971-01	Isatin Impurity 1