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5-{4-[4-(prop-2-yn-1-yloxy)benzoyl]phenoxy}pentanoic acid

5-{4-[4-(prop-2-yn-1-yloxy)benzoyl]phenoxy}pentanoic acid

CAS: 2140866-79-9

Formula: C21H20O5

SMILES: OC(=O)CCCCOC1=CC=C(C=C1)C(=O)C1=CC=C(OCC#C)C=C1

IUPAC: 5-{4-[4-(prop-2-yn-1-yloxy)benzoyl]phenoxy}pentanoic acid

InChI: InChI=1S/C21H20O5/c1-2-14-25-18-10-6-16(7-11-18)21(24)17-8-12-19(13-9-17)26-15-4-3-5-20(22)23/h1,6-13H,3-5,14-15H2,(H,22,23)

Composition: C (71.58%), H (5.72%), O (22.70%)

Molar Mass: 352.386

Atom Count: 46

Heavy Atom Count: 26

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 352.131073744
Formal Charge 0
FSP3 0.24
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 1
InChIKey PVDBYWSDYKTIBJ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 97.28
Topological Polar Surface Area 72.83
Polarizability 37.48
Ring Count 2
Rotatable Bond Count 10

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