4-decoxy-3-fluoranyl-benzoic acid; octan-2-yl 4-phenylbenzoate

Systemtic Name: 4-decoxy-3-fluoranyl-benzoic acid; octan-2-yl 4-phenylbenzoate Openeye Name: 4-decoxy-3-fluoro-benzoic acid; 1-methylheptyl 4-phenylbenzoate CAS Name: 4-decoxy-3-fluorobenzoic acid; 4-phenylbenzoic acid octan-2-yl ester IUPAC Name: 4-decoxy-3-fluorobenzoic acid; octan-2-yl 4-phenylbenzoate Traditional Name: 4-decoxy-3-fluoro-benzoic acid; 4-phenylbenzoic acid 1-methylheptyl ester Formula: C38H51FO5 MolecularWeight: 606.806943

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCOC1=C(C=C(C=C1)C(=O)O)F.CCCCCCC(C)OC(=O)C1=CC=C(C=C1)C2=CC=CC=C2

Isomeric SMILES

CCCCCCCCCCOC1=C(C=C(C=C1)C(=O)O)F.CCCCCCC(C)OC(=O)C1=CC=C(C=C1)C2=CC=CC=C2

InChI

InChI=1S/C21H26O2.C17H25FO3/c1-3-4-5-7-10-17(2)23-21(22)20-15-13-19(14-16-20)18-11-8-6-9-12-18;1-2-3-4-5-6-7-8-9-12-21-16-11-10-14(17(19)20)13-15(16)18/h6,8-9,11-17H,3-5,7,10H2,1-2H3;10-11,13H,2-9,12H2,1H3,(H,19,20)