[5-[(2,4-dinitrophenyl)-(phenylmethyl)amino]-2-oxidanyl-pentyl] 4-pyren-1-ylbutanoate

Systemtic Name: [5-[(2,4-dinitrophenyl)-(phenylmethyl)amino]-2-oxidanyl-pentyl] 4-pyren-1-ylbutanoate Openeye Name: [5-(N-benzyl-2,4-dinitro-anilino)-2-hydroxy-pentyl] 4-pyren-1-ylbutanoate CAS Name: 4-(1-pyrenyl)butanoic acid [5-(2,4-dinitro-N-(phenylmethyl)anilino)-2-hydroxypentyl] ester IUPAC Name: [5-(N-benzyl-2,4-dinitroanilino)-2-hydroxypentyl] 4-pyren-1-ylbutanoate Traditional Name: 4-pyren-1-ylbutyric acid [5-(N-benzyl-2,4-dinitro-anilino)-2-hydroxy-pentyl] ester Formula: C38H35N3O7 MolecularWeight: 645.7004

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN(CCCC(COC(=O)CCCC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2)O)C6=C(C=C(C=C6)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CN(CCCC(COC(=O)CCCC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2)O)C6=C(C=C(C=C6)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C38H35N3O7/c42-32(12-6-22-39(24-26-7-2-1-3-8-26)34-21-19-31(40(44)45)23-35(34)41(46)47)25-48-36(43)13-5-9-27-14-15-30-17-16-28-10-4-11-29-18-20-33(27)38(30)37(28)29/h1-4,7-8,10-11,14-21,23,32,42H,5-6,9,12-13,22,24-25H2