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3-{4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl}propanoic acid

3-{4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl}propanoic acid

CAS: 1234844-11-1

Formula: C22H25ClO4

SMILES: CC1=C(C)C(OCC2=C3OC(C)(C)CC3=CC(Cl)=C2)=CC=C1CCC(O)=O

IUPAC: 3-{4-[(5-chloro-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl}propanoic acid

InChI: InChI=1S/C22H25ClO4/c1-13-14(2)19(7-5-15(13)6-8-20(24)25)26-12-17-10-18(23)9-16-11-22(3,4)27-21(16)17/h5,7,9-10H,6,8,11-12H2,1-4H3,(H,24,25)

Composition: C (67.95%), H (6.48%), Cl (9.12%), O (16.46%)

Molar Mass: 388.89

Atom Count: 52

Heavy Atom Count: 27

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 388.144137
Formal Charge 0
FSP3 0.41
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey KOHMUAMPZUHGNV-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 106.76
Topological Polar Surface Area 55.76
Polarizability 41.1
Ring Count 3
Rotatable Bond Count 6

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