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2-{[3-(ethoxycarbonyl)-6-(trifluoromethoxy)quinolin-4-yl]amino}benzoic acid

2-{[3-(ethoxycarbonyl)-6-(trifluoromethoxy)quinolin-4-yl]amino}benzoic acid

CAS: 384859-58-9

Formula: C20H15F3N2O5

SMILES: CCOC(=O)C1=C(NC2=CC=CC=C2C(O)=O)C2=CC(OC(F)(F)F)=CC=C2N=C1

IUPAC: 2-{[3-(ethoxycarbonyl)-6-(trifluoromethoxy)quinolin-4-yl]amino}benzoic acid

InChI: InChI=1S/C20H15F3N2O5/c1-2-29-19(28)14-10-24-15-8-7-11(30-20(21,22)23)9-13(15)17(14)25-16-6-4-3-5-12(16)18(26)27/h3-10H,2H2,1H3,(H,24,25)(H,26,27)

Composition: C (57.15%), H (3.60%), F (13.56%), N (6.66%), O (19.03%)

Molar Mass: 420.344

Atom Count: 45

Heavy Atom Count: 30

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 420.09330608
Formal Charge 0
FSP3 0.15
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 2
InChIKey FWJMVZAVAUGMDX-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 95.57
Topological Polar Surface Area 97.75
Polarizability 38.09
Ring Count 3
Rotatable Bond Count 8

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