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etalocib

etalocib

CAS: 161172-51-6

Formula: C33H33FO6

SMILES: CCCC1=C(OCCCOC2=C(CC)C=C(C(O)=C2)C2=CC=C(F)C=C2)C=CC=C1OC1=CC=CC=C1C(O)=O

IUPAC: 2-{3-[3-({5-ethyl-4'-fluoro-2-hydroxy-[1,1'-biphenyl]-4-yl}oxy)propoxy]-2-propylphenoxy}benzoic acid

InChI: InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)

Composition: C (72.78%), H (6.11%), F (3.49%), O (17.63%)

Molar Mass: 544.619

Atom Count: 73

Heavy Atom Count: 40

Properties
Properties
Common Names etalocib
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 544.226116946
Formal Charge 0
FSP3 0.24
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 2
InChIKey YFIZRWPXUYFCSN-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 152.65
Topological Polar Surface Area 85.22
Polarizability 59.7
Ring Count 4
Rotatable Bond Count 13

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