Lonapalene

CAT: 0926-RDA43142-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-RDA43142-01Size:5 mg

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CAS Number

91431-42-4

MDL Number

MFCD00866621

Smiles

CC (=O) OC1=C (C (=C (C2=C1C=CC (=C2) Cl) OC (=O) C) OC) OC

Molecular Formula

C16H15ClO6

Molecular Weight

338.74 g/mol

Controlled

Chemical Information

Lonapalene

Lonapalene is a member of naphthalenes and an organochlorine compound.

CAS Number	91431-42-4
PubChem CID	56237
IUPAC Name	(4-acetyloxy-6-chloro-2,3-dimethoxynaphthalen-1-yl) acetate
Molecular Formula	C16H15ClO6
Molecular Weight	338.74
XLogP	3.2
Topological Polar Surface Area	71.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	23
Formal Charge	0
Complexity	442

SMILES

CC(=O)OC1=C(C(=C(C2=C1C=CC(=C2)Cl)OC(=O)C)OC)OC

InChI

InChI=1S/C16H15ClO6/c1-8(18)22-13-11-6-5-10(17)7-12(11)14(23-9(2)19)16(21-4)15(13)20-3/h5-7H,1-4H3

InChIKey

IFWMVQUGSGWCRP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 91431-42-4

CID: 56237

Formula: C16H15ClO6

MW: 338.74

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	338.74
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	338.0557159
Monoisotopic Mass	338.0557159
Topological Polar Surface Area	71.1 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	442
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
HY-U00156-01	Lonapalene