(1,6-diethoxybenzo[a]pyren-3-yl) ethanoate

Systemtic Name: (1,6-diethoxybenzo[a]pyren-3-yl) ethanoate Openeye Name: (1,6-diethoxybenzo[a]pyren-3-yl) acetate CAS Name: acetic acid (1,6-diethoxy-3-benzo[a]pyrenyl) ester IUPAC Name: (1,6-diethoxybenzo[a]pyren-3-yl) acetate Traditional Name: acetic acid (1,6-diethoxybenzo[a]pyren-3-yl) ester Formula: C26H22O4 MolecularWeight: 398.45048

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C2C=CC3=C4C2=C(C=CC4=C(C5=CC=CC=C35)OCC)C(=C1)OC(=O)C

Isomeric SMILES

CCOC1=C2C=CC3=C4C2=C(C=CC4=C(C5=CC=CC=C35)OCC)C(=C1)OC(=O)C

InChI

InChI=1S/C26H22O4/c1-4-28-22-14-23(30-15(3)27)20-12-13-21-24-17(10-11-19(22)25(20)24)16-8-6-7-9-18(16)26(21)29-5-2/h6-14H,4-5H2,1-3H3