4-{4-chloro-2-[(1E)-2-cyano-2-[(2,3-dimethylphenyl)carbamoyl]eth-1-en-1-yl]phenoxymethyl}benzoic acid

4-{4-chloro-2-[(1E)-2-cyano-2-[(2,3-dimethylphenyl)carbamoyl]eth-1-en-1-yl]phenoxymethyl}benzoic acid

Formula: C26H21ClN2O4

SMILES: CC1=C(C)C(NC(=O)C(=CC2=CC(Cl)=CC=C2OCC2=CC=C(C=C2)C(O)=O)C#N)=CC=C1

IUPAC: 4-({4-chloro-2-[(1E)-2-cyano-2-[(2,3-dimethylphenyl)carbamoyl]eth-1-en-1-yl]phenoxy}methyl)benzoic acid

InChI: InChI=1S/C26H21ClN2O4/c1-16-4-3-5-23(17(16)2)29-25(30)21(14-28)12-20-13-22(27)10-11-24(20)33-15-18-6-8-19(9-7-18)26(31)32/h3-13H,15H2,1-2H3,(H,29,30)(H,31,32)/b21-12+

Composition: C (67.75%), H (4.59%), Cl (7.69%), N (6.08%), O (13.88%)

Molar Mass: 460.91

Atom Count: 54

Heavy Atom Count: 33

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	460.1189849
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	LCCRBAFLZQWKLA-CIAFOILYSA-N
Lipinski's Rule of Five
Molar Refractivity	129.61
Topological Polar Surface Area	99.42
Polarizability	47.91
Ring Count	3
Rotatable Bond Count	7

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C26H21ClN2O4		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00