ethyl 3-[2,2-dimethyl-7-nitro-3-oxidanyl-4-(phenethylamino)-3,4-dihydrochromen-6-yl]benzoate

Systemtic Name: ethyl 3-[2,2-dimethyl-7-nitro-3-oxidanyl-4-(phenethylamino)-3,4-dihydrochromen-6-yl]benzoate Openeye Name: ethyl 3-[3-hydroxy-2,2-dimethyl-7-nitro-4-(phenethylamino)chroman-6-yl]benzoate CAS Name: 3-[3-hydroxy-2,2-dimethyl-7-nitro-4-(phenethylamino)-3,4-dihydro-2H-1-benzopyran-6-yl]benzoic acid ethyl ester IUPAC Name: ethyl 3-[3-hydroxy-2,2-dimethyl-7-nitro-4-(phenethylamino)-3,4-dihydrochromen-6-yl]benzoate Traditional Name: 3-[3-hydroxy-2,2-dimethyl-7-nitro-4-(phenethylamino)chroman-6-yl]benzoic acid ethyl ester Formula: C28H30N2O6 MolecularWeight: 490.5476

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC(=C1)C2=CC3=C(C=C2[N+](=O)[O-])OC(C(C3NCCC4=CC=CC=C4)O)(C)C

Isomeric SMILES

CCOC(=O)C1=CC=CC(=C1)C2=CC3=C(C=C2[N+](=O)[O-])OC(C(C3NCCC4=CC=CC=C4)O)(C)C

InChI

InChI=1S/C28H30N2O6/c1-4-35-27(32)20-12-8-11-19(15-20)21-16-22-24(17-23(21)30(33)34)36-28(2,3)26(31)25(22)29-14-13-18-9-6-5-7-10-18/h5-12,15-17,25-26,29,31H,4,13-14H2,1-3H3