Pocapavir

CAT: 0926-WFA94921-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-WFA94921-02Size:25 mg

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CAS Number

146949-21-5

MDL Number

MFCD00950032

Smiles

COC1=CC (=C (C=C1) OCC2=CC=C (C=C2) COC3=C (C=CC=C3Cl) Cl) Cl

Molecular Formula

C21H17Cl3O3

Molecular Weight

423.72 g/mol

Controlled

Chemical Information

Pocapavir

CAS Number	146949-21-5
PubChem CID	1455
IUPAC Name	1,3-dichloro-2-[[4-[(2-chloro-4-methoxyphenoxy)methyl]phenyl]methoxy]benzene
Molecular Formula	C21H17Cl3O3
Molecular Weight	423.7
XLogP	6.7
Topological Polar Surface Area	27.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Heavy Atom Count	27
Formal Charge	0
Complexity	421

SMILES

COC1=CC(=C(C=C1)OCC2=CC=C(C=C2)COC3=C(C=CC=C3Cl)Cl)Cl

InChI

InChI=1S/C21H17Cl3O3/c1-25-16-9-10-20(19(24)11-16)26-12-14-5-7-15(8-6-14)13-27-21-17(22)3-2-4-18(21)23/h2-11H,12-13H2,1H3

InChIKey

XXMDDBVNWRWNCW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 146949-21-5

CID: 1455

Formula: C21H17Cl3O3

MW: 423.7

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	423.7
XLogP3	6.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	422.024327
Monoisotopic Mass	422.024327
Topological Polar Surface Area	27.7 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	421
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