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1-{[3-bromo-4-({2-methyl-[1,1'-biphenyl]-3-yl}methoxy)phenyl]methyl}piperidine-2-carboxylic acid

1-{[3-bromo-4-({2-methyl-[1,1'-biphenyl]-3-yl}methoxy)phenyl]methyl}piperidine-2-carboxylic acid

Formula: C27H28BrNO3

SMILES: CC1=C(COC2=C(Br)C=C(CN3CCCCC3C(O)=O)C=C2)C=CC=C1C1=CC=CC=C1

IUPAC: 1-{[3-bromo-4-({2-methyl-[1,1'-biphenyl]-3-yl}methoxy)phenyl]methyl}piperidine-2-carboxylic acid

InChI: InChI=1/C27H28BrNO3/c1-19-22(10-7-11-23(19)21-8-3-2-4-9-21)18-32-26-14-13-20(16-24(26)28)17-29-15-6-5-12-25(29)27(30)31/h2-4,7-11,13-14,16,25H,5-6,12,15,17-18H2,1H3,(H,30,31)

Composition: C (65.59%), H (5.71%), Br (16.16%), N (2.83%), O (9.71%)

Molar Mass: 494.429

Atom Count: 60

Heavy Atom Count: 32

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 493.125257
Formal Charge 0
FSP3 0.3
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey QRXBPPWUGITQLE-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 131.45
Topological Polar Surface Area 49.77
Polarizability 51.99
Ring Count 4
Rotatable Bond Count 7

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