Clodoxopone

CAT: 0926-FC161383-03Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-FC161383-03Size:5 g

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CAS Number

71923-34-7

Synonyms

LR 19731

MDL Number

MFCD00833654

Smiles

C1CN (CCN1CCC2=C (OC (=O) O2) C3=CC=C (C=C3) Cl) C4=CC=CC=C4

Molecular Formula

C21H21ClN2O3

Molecular Weight

384.86 g/mol

Controlled

Chemical Information

LR 19731

Clodoxopone is a small molecule drug. Clodoxopone has a monoisotopic molecular weight of 384.12 Da.

CAS Number	71923-34-7
PubChem CID	51445
IUPAC Name	4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-dioxol-2-one
Molecular Formula	C21H21ClN2O3
Molecular Weight	384.9
XLogP	4.5
Topological Polar Surface Area	42
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	27
Formal Charge	0
Complexity	546

SMILES

C1CN(CCN1CCC2=C(OC(=O)O2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4

InChI

InChI=1S/C21H21ClN2O3/c22-17-8-6-16(7-9-17)20-19(26-21(25)27-20)10-11-23-12-14-24(15-13-23)18-4-2-1-3-5-18/h1-9H,10-15H2

InChIKey

QPIRWBYRKYGHDQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 71923-34-7

CID: 51445

Formula: C21H21ClN2O3

MW: 384.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	384.9
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	384.1240702
Monoisotopic Mass	384.1240702
Topological Polar Surface Area	42 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	546
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
T30972	Clodoxopone