RI-2

CAT: 0127-BUP03371-02Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03371-02Size:2 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1417162-36-7

Purity

=98%

Smiles

COc1ccc(cc1)C1=C(N2CCOCC2)C(=O)N(C1=O)c1ccc(Cl)c(Cl)c1

Chemical Information

1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-morpholino-1H-pyrrole-2,5-dione

structure in first source

CAS Number	1417162-36-7
PubChem CID	71547138
IUPAC Name	1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
Molecular Formula	C21H18Cl2N2O4
Molecular Weight	433.3
XLogP	3.9
Topological Polar Surface Area	59.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	29
Formal Charge	0
Complexity	672

SMILES

COC1=CC=C(C=C1)C2=C(C(=O)N(C2=O)C3=CC(=C(C=C3)Cl)Cl)N4CCOCC4

InChI

InChI=1S/C21H18Cl2N2O4/c1-28-15-5-2-13(3-6-15)18-19(24-8-10-29-11-9-24)21(27)25(20(18)26)14-4-7-16(22)17(23)12-14/h2-7,12H,8-11H2,1H3

InChIKey

JMPJNNOSVCHYOU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1417162-36-7

CID: 71547138

Formula: C21H18Cl2N2O4

MW: 433.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	433.3
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	432.0643624
Monoisotopic Mass	432.0643624
Topological Polar Surface Area	59.1 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	672
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

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