PD-118057

CAT: 0127-BUP09619-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09619-03Size:25 mg

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

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CAS Number

313674-97-4

Purity

=98%

Smiles

OC(=O)c1ccccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1

Chemical Information

PD-118057

CAS Number	313674-97-4
PubChem CID	9864959
IUPAC Name	2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
Molecular Formula	C21H17Cl2NO2
Molecular Weight	386.3
XLogP	7.8
Topological Polar Surface Area	49.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	26
Formal Charge	0
Complexity	453

SMILES

C1=CC=C(C(=C1)C(=O)O)NC2=CC=C(C=C2)CCC3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C21H17Cl2NO2/c22-18-12-9-15(13-19(18)23)6-5-14-7-10-16(11-8-14)24-20-4-2-1-3-17(20)21(25)26/h1-4,7-13,24H,5-6H2,(H,25,26)

InChIKey

ZCQOSCDABPVAFB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 313674-97-4

CID: 9864959

Formula: C21H17Cl2NO2

MW: 386.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	386.3
XLogP3	7.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	385.0636342
Monoisotopic Mass	385.0636342
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	453
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