LYP-IN-1

CAT: 0607-BA8107-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-BA8107-1Size:1 mg

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CAS Number

1404436-51-6

Form

A solid

Molecular Formula

C28H20ClNO6

Molecular Weight

501.91

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Lyp-IN-1

CAS Number	1404436-51-6
PubChem CID	70673568
IUPAC Name	3-[2-(3-chlorophenyl)ethynyl]-2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]-6-hydroxy-1-benzofuran-5-carboxylic acid
Molecular Formula	C28H20ClNO6
Molecular Weight	501.9
XLogP	6.2
Topological Polar Surface Area	109
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Heavy Atom Count	36
Formal Charge	0
Complexity	872

SMILES

C1CC1NC(=O)COC2=CC=C(C=C2)C3=C(C4=CC(=C(C=C4O3)O)C(=O)O)C#CC5=CC(=CC=C5)Cl

InChI

InChI=1S/C28H20ClNO6/c29-18-3-1-2-16(12-18)4-11-21-22-13-23(28(33)34)24(31)14-25(22)36-27(21)17-5-9-20(10-6-17)35-15-26(32)30-19-7-8-19/h1-3,5-6,9-10,12-14,19,31H,7-8,15H2,(H,30,32)(H,33,34)

InChIKey

IIURSEJMCKFEQG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1404436-51-6

CID: 70673568

Formula: C28H20ClNO6

MW: 501.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	501.9
XLogP3	6.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	501.0979151
Monoisotopic Mass	501.0979151
Topological Polar Surface Area	109 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	872
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

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