1287749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 8 1 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 16 16 18 18 19 20 20 21 21 22 22 23 24 24 25 26 26 27 28 28 29 30 30 30 10 13 23 30 15 17 8 8 9 17 34 25 11 16 11 18 31 15 20 21 15 32 33 17 22 24 19 35 19 36 38 23 37 26 39 25 40 27 28 41 29 27 42 43 29 44 45 46 47 48 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 4.5981 2 2.866 4.5981 3.732 2.866 6.3301 3.732 6.3301 5.4641 5.4641 3.732 4.5981 5.4641 3.732 7.1962 5.4641 6.3301 7.1962 2.866 4.5981 4.5981 2.866 6.3301 4.5981 4.5981 3.732 6.3301 5.4641 2 4.9272 5.2087 4.8101 6.8671 7.7331 6.3301 2.3291 7.7331 5.135 4.0611 6.8671 5.135 3.732 6.8671 5.4641 2.62 2 1.38 1 5.5 2 -2 -6.5 -5 -2 -5.5 -1 0.5 -0.5 3.5 2 -3.5 2.5 -0.5 -2.5 1 0.5 4 4 -4 5 -4 -5 5 5.5 -5 -5.5 6.5 -0.81 1.8923 2.5826 -2.31 -0.81 1.62 3.69 0.81 3.69 -3.69 -3.69 5.31 6.12 -5.31 -6.12 6.5 7.12 6.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 12 12 14 14 16 18 20 21 22 23 24 25 26 28 11 16 11 18 20 21 22 24 19 19 23 26 25 27 28 29 27 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 607 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000000000000000000000000000000000000003060C0000000000000015000001E00140000000C0CA1980232C682D044008902A5525302820800252200288801466CCA0C2632C4B59F863928E6D419C8E9879EF8BF8E00000142000000000000028400000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[2-(3-methoxyphenyl)-2-oxo-ethoxy]phenyl]-3-nitro-benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-3-nitrobenzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[3-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-3-nitrobenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-3-nitrobenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[2-(3-methoxyphenyl)-2-oxidanylidene-ethoxy]phenyl]-3-nitro-benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[2-keto-2-(3-methoxyphenyl)ethoxy]phenyl]-3-nitro-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H18N2O6/c1-29-19-9-3-5-15(12-19)21(25)14-30-20-10-4-7-17(13-20)23-22(26)16-6-2-8-18(11-16)24(27)28/h2-13H,14H2,1H3,(H,23,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AHQFAZSZCZGVNZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.11648630 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H18N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1)C(=O)COC2=CC=CC(=C2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1)C(=O)COC2=CC=CC(=C2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.11648630 30 0 0 0 0 0 0 0 1 -1