PD0325901-O-C2-dioxolane

CAT: 0607-BA6503-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0607-BA6503-25Size:25 mg

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CAS Number

2581116-22-3

Form

A solid

Molecular Formula

C18H16F3IN2O4

Molecular Weight

508.23

Shipping Conditions

Blue ice

Storage Conditions

-20°C, protect from light.

Chemical Information

PD0325901-O-C2-dioxolane

CAS Number	2581116-22-3
PubChem CID	154573762
IUPAC Name	N-[2-(1,3-dioxolan-2-yl)ethoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
Molecular Formula	C18H16F3IN2O4
Molecular Weight	508.2
XLogP	4.3
Topological Polar Surface Area	68.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	28
Formal Charge	0
Complexity	515

SMILES

C1COC(O1)CCONC(=O)C2=C(C(=C(C=C2)F)F)NC3=C(C=C(C=C3)I)F

InChI

InChI=1S/C18H16F3IN2O4/c19-12-3-2-11(18(25)24-28-6-5-15-26-7-8-27-15)17(16(12)21)23-14-4-1-10(22)9-13(14)20/h1-4,9,15,23H,5-8H2,(H,24,25)

InChIKey

OGHJINAFAYYQDK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2581116-22-3

CID: 154573762

Formula: C18H16F3IN2O4

MW: 508.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	508.2
XLogP3	4.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	508.01069
Monoisotopic Mass	508.01069
Topological Polar Surface Area	68.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	515
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