phenyl 3-decoxy-4-(3-nitro-4-octan-2-yloxy-phenyl)benzoate

Systemtic Name: phenyl 3-decoxy-4-(3-nitro-4-octan-2-yloxy-phenyl)benzoate Openeye Name: phenyl 3-decoxy-4-[4-(1-methylheptoxy)-3-nitro-phenyl]benzoate CAS Name: 3-decoxy-4-(3-nitro-4-octan-2-yloxyphenyl)benzoic acid phenyl ester IUPAC Name: phenyl 3-decoxy-4-(3-nitro-4-octan-2-yloxyphenyl)benzoate Traditional Name: 3-decoxy-4-[4-(1-methylheptoxy)-3-nitro-phenyl]benzoic acid phenyl ester Formula: C37H49NO6 MolecularWeight: 603.78806

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCOC1=C(C=CC(=C1)C(=O)OC2=CC=CC=C2)C3=CC(=C(C=C3)OC(C)CCCCCC)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCOC1=C(C=CC(=C1)C(=O)OC2=CC=CC=C2)C3=CC(=C(C=C3)OC(C)CCCCCC)[N+](=O)[O-]

InChI

InChI=1S/C37H49NO6/c1-4-6-8-10-11-12-13-18-26-42-36-28-31(37(39)44-32-20-16-14-17-21-32)22-24-33(36)30-23-25-35(34(27-30)38(40)41)43-29(3)19-15-9-7-5-2/h14,16-17,20-25,27-29H,4-13,15,18-19,26H2,1-3H3