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1,3-diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]propanedioate

1,3-diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]propanedioate

CAS: 162358-08-9

Formula: C25H39NO5

SMILES: CCCCCCCCC1=CC=C(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)C=C1

IUPAC: 1,3-diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]propanedioate

InChI: InChI=1S/C25H39NO5/c1-5-8-9-10-11-12-13-21-14-16-22(17-15-21)18-19-25(26-20(4)27,23(28)30-6-2)24(29)31-7-3/h14-17H,5-13,18-19H2,1-4H3,(H,26,27)

Composition: C (69.25%), H (9.07%), N (3.23%), O (18.45%)

Molar Mass: 433.589

Atom Count: 70

Heavy Atom Count: 31

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 433.28282336
Formal Charge 0
FSP3 0.64
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey RYOKCHIAMHPMLV-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 121.64
Topological Polar Surface Area 81.7
Polarizability 47.98
Ring Count 1
Rotatable Bond Count 17

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