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

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

Formula: C27H24N2O5

SMILES: COC1=CC(C=C(/C#N)C(=O)NC2=CC=C(C)C(C)=C2)=CC=C1OCC1=CC=CC(=C1)C(O)=O

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

InChI: InChI=1S/C27H24N2O5/c1-17-7-9-23(11-18(17)2)29-26(30)22(15-28)12-19-8-10-24(25(14-19)33-3)34-16-20-5-4-6-21(13-20)27(31)32/h4-14H,16H2,1-3H3,(H,29,30)(H,31,32)/b22-12+

Composition: C (71.04%), H (5.30%), N (6.14%), O (17.52%)

Molar Mass: 456.498

Atom Count: 58

Heavy Atom Count: 34

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	456.168521881
Formal Charge	0
FSP3	0.15
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
InChIKey	DVUSSRMXHUNMID-WSDLNYQXSA-N
Lipinski's Rule of Five
Molar Refractivity	131.27
Topological Polar Surface Area	108.65
Polarizability	48.56
Ring Count	3
Rotatable Bond Count	8

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C27H24N2O5		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00