Fenquinotrione

CAT: 0926-SDC89170-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-SDC89170-01Size:5 mg

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CAS Number

1342891-70-6

Smiles

COC1=CC=C (C=C1) N2C3=C (C (=CC=C3) Cl) N=C (C2=O) C (=O) C4C (=O) CCCC4=O

Molecular Formula

C22H17ClN2O5

Molecular Weight

424.8 g/mol

Shipping Conditions

Cool Pack

Controlled

Chemical Information

Fenquinotrione

CAS Number	1342891-70-6
PubChem CID	71463595
IUPAC Name	2-[8-chloro-4-(4-methoxyphenyl)-3-oxoquinoxaline-2-carbonyl]cyclohexane-1,3-dione
Molecular Formula	C22H17ClN2O5
Molecular Weight	424.8
XLogP	2.9
Topological Polar Surface Area	93.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	30
Formal Charge	0
Complexity	757

SMILES

COC1=CC=C(C=C1)N2C3=C(C(=CC=C3)Cl)N=C(C2=O)C(=O)C4C(=O)CCCC4=O

InChI

InChI=1S/C22H17ClN2O5/c1-30-13-10-8-12(9-11-13)25-15-5-2-4-14(23)19(15)24-20(22(25)29)21(28)18-16(26)6-3-7-17(18)27/h2,4-5,8-11,18H,3,6-7H2,1H3

InChIKey

KPSTXQYTZBZXMM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1342891-70-6

CID: 71463595

Formula: C22H17ClN2O5

MW: 424.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	424.8
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	424.0825993
Monoisotopic Mass	424.0825993
Topological Polar Surface Area	93.1 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	757
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
MBS5824062	Fenquinotrione
TRC-D023630-100MG	Des-(2-cyclohexane-1,3-dione) Fenquinotrione Chloride
TRC-D023625-250MG	Des-(2-cyclohexane-1,3-dione) Fenquinotrione Ethyl Ester