4-[2-azanyl-8-methoxy-5-(3-nitrophenyl)-4a,8a-dihydroquinazolin-7-yl]benzoic acid

Systemtic Name: 4-[2-azanyl-8-methoxy-5-(3-nitrophenyl)-4a,8a-dihydroquinazolin-7-yl]benzoic acid Openeye Name: 4-[2-amino-8-methoxy-5-(3-nitrophenyl)-4a,8a-dihydroquinazolin-7-yl]benzoic acid CAS Name: 4-[2-amino-8-methoxy-5-(3-nitrophenyl)-4a,8a-dihydroquinazolin-7-yl]benzoic acid IUPAC Name: 4-[2-amino-8-methoxy-5-(3-nitrophenyl)-4a,8a-dihydroquinazolin-7-yl]benzoic acid Traditional Name: 4-[2-amino-8-methoxy-5-(3-nitrophenyl)-4a,8a-dihydroquinazolin-7-yl]benzoic acid Formula: C22H18N4O5 MolecularWeight: 418.40212

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C2C1N=C(N=C2)N)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=C(C=C4)C(=O)O

Isomeric SMILES

COC1=C(C=C(C2C1N=C(N=C2)N)C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C22H18N4O5/c1-31-20-17(12-5-7-13(8-6-12)21(27)28)10-16(18-11-24-22(23)25-19(18)20)14-3-2-4-15(9-14)26(29)30/h2-11,18-19H,1H3,(H2,23,25)(H,27,28)