[4-(2-hexylsulfanyl-4H-pyrimidin-3-yl)phenyl] 4-heptylbenzoate

Systemtic Name: [4-(2-hexylsulfanyl-4H-pyrimidin-3-yl)phenyl] 4-heptylbenzoate Openeye Name: [4-(2-hexylsulfanyl-4H-pyrimidin-3-yl)phenyl] 4-heptylbenzoate CAS Name: 4-heptylbenzoic acid [4-[2-(hexylthio)-4H-pyrimidin-3-yl]phenyl] ester IUPAC Name: [4-(2-hexylsulfanyl-4H-pyrimidin-3-yl)phenyl] 4-heptylbenzoate Traditional Name: 4-heptylbenzoic acid [4-[2-(hexylthio)-4H-pyrimidin-3-yl]phenyl] ester Formula: C30H40N2O2S MolecularWeight: 492.7158

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)N3CC=CN=C3SCCCCCC

Isomeric SMILES

CCCCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)N3CC=CN=C3SCCCCCC

InChI

InChI=1S/C30H40N2O2S/c1-3-5-7-9-10-13-25-14-16-26(17-15-25)29(33)34-28-20-18-27(19-21-28)32-23-12-22-31-30(32)35-24-11-8-6-4-2/h12,14-22H,3-11,13,23-24H2,1-2H3