inS3-54-A26

CAT: 0607-BA6429-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-BA6429-5Size:5 mg

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

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CAS Number

328998-77-2

Molecular Formula

C25H19ClN2O2

Molecular Weight

414.88

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

CID 45105600

CAS Number	328998-77-2
PubChem CID	45105600
IUPAC Name	N-[4-[(3E)-3-[(4-chlorophenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]phenyl]acetamide
Molecular Formula	C25H19ClN2O2
Molecular Weight	414.9
XLogP	4.9
Topological Polar Surface Area	49.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	30
Formal Charge	0
Complexity	694

SMILES

CC(=O)NC1=CC=C(C=C1)N2C(=C/C(=C\C3=CC=C(C=C3)Cl)/C2=O)C4=CC=CC=C4

InChI

InChI=1S/C25H19ClN2O2/c1-17(29)27-22-11-13-23(14-12-22)28-24(19-5-3-2-4-6-19)16-20(25(28)30)15-18-7-9-21(26)10-8-18/h2-16H,1H3,(H,27,29)/b20-15+

InChIKey

LPRJQLIUDBUOPH-HMMYKYKNSA-N

Chemical Structure

2D Structure

CAS: 328998-77-2

CID: 45105600

Formula: C25H19ClN2O2

MW: 414.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	414.9
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	414.1135055
Monoisotopic Mass	414.1135055
Topological Polar Surface Area	49.4 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	694
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes