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

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

Formula: C23H22N2O5

SMILES: OC(=O)C1=CC(COC2=CC=C(C=C(/C#N)C(=O)NCC3CCCO3)C=C2)=CC=C1

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

InChI: InChI=1/C23H22N2O5/c24-13-19(22(26)25-14-21-5-2-10-29-21)11-16-6-8-20(9-7-16)30-15-17-3-1-4-18(12-17)23(27)28/h1,3-4,6-9,11-12,21H,2,5,10,14-15H2,(H,25,26)(H,27,28)/b19-11+

Composition: C (67.97%), H (5.46%), N (6.89%), O (19.68%)

Molar Mass: 406.438

Atom Count: 52

Heavy Atom Count: 30

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	406.152871816
Formal Charge	0
FSP3	0.26
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
InChIKey	PZMQJUCNHYYCIV-YBFXNURJNA-N
Lipinski's Rule of Five	1
Molar Refractivity	111.42
Topological Polar Surface Area	108.65
Polarizability	42.12
Ring Count	3
Rotatable Bond Count	8

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C23H22N2O5		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00