4-{2-[(1E)-2-(benzylcarbamoyl)-2-cyanoeth-1-en-1-yl]-4-chlorophenoxymethyl}benzoic acid

4-{2-[(1E)-2-(benzylcarbamoyl)-2-cyanoeth-1-en-1-yl]-4-chlorophenoxymethyl}benzoic acid

Formula: C25H19ClN2O4

SMILES: OC(=O)C1=CC=C(COC2=CC=C(Cl)C=C2C=C(/C#N)C(=O)NCC2=CC=CC=C2)C=C1

IUPAC: 4-({2-[(1E)-2-(benzylcarbamoyl)-2-cyanoeth-1-en-1-yl]-4-chlorophenoxy}methyl)benzoic acid

InChI: InChI=1S/C25H19ClN2O4/c26-22-10-11-23(32-16-18-6-8-19(9-7-18)25(30)31)20(13-22)12-21(14-27)24(29)28-15-17-4-2-1-3-5-17/h1-13H,15-16H2,(H,28,29)(H,30,31)/b21-12+

Composition: C (67.19%), H (4.29%), Cl (7.93%), N (6.27%), O (14.32%)

Molar Mass: 446.89

Atom Count: 51

Heavy Atom Count: 32

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	446.1033348
Formal Charge	0
FSP3	0.08
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	YRILESQJQNLDPU-CIAFOILYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	122.58
Topological Polar Surface Area	99.42
Polarizability	46.23
Ring Count	3
Rotatable Bond Count	8

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C25H19ClN2O4		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00