16415735 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 15 8 8 8 8 8 8 8 7 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 1 1 1 1 2 2 3 3 4 5 6 6 8 9 9 9 10 10 11 12 12 13 13 13 14 15 15 16 16 17 17 19 20 20 21 22 22 23 24 24 24 25 25 25 4 5 7 10 11 13 14 24 36 37 19 25 18 12 18 29 11 15 16 14 17 18 26 27 22 20 28 21 30 19 31 23 21 32 33 23 34 35 38 39 40 41 42 43 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 8.0622 6.3301 2.866 8.9282 8.5622 6.3301 7.5622 6.3301 4.5981 7.1962 6.3301 4.5981 5.4641 3.732 7.1962 5.4641 5.4641 5.4641 5.4641 6.3301 5.4641 3.732 4.5981 2 6.3301 5.252 4.8535 7.7331 4.0611 4.9272 6.001 6.3301 4.9272 3.1951 4.5981 9.4651 9.1822 1.69 1.4631 2.31 5.7101 6.3301 6.9501 2.5 1.5 -1.5 2 3.366 -3.5 1.634 -0.5 -0.5 3 2.5 -1.5 1 -2 4 3 -2 0 -3 4.5 4 -3 -3.5 -2 -4.5 1.5826 0.8923 4.31 -0.19 2.69 -1.69 5.12 4.31 -3.31 -4.12 2.31 3.366 -1.4631 -2.31 -2.5369 -4.5 -5.12 -4.5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 12 14 15 16 17 19 20 22 11 15 16 14 17 22 20 21 19 23 21 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 483 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371E07A3802000000000000000000000000000000000000306000000000000000014000001E0810082000080CA1900232C682C00410884025525082820800212200088800476C880E2622C4B19F873828E6D419D8E807D050030001000002000010000200000400002000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[2-(2,5-dimethoxyanilino)-2-oxo-ethoxy]phenyl]phosphonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[2-(2,5-dimethoxyanilino)-2-oxoethoxy]phenyl]phosphonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[2-(2,5-dimethoxyanilino)-2-oxoethoxy]phenyl]phosphonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[2-(2,5-dimethoxyanilino)-2-oxoethoxy]phenyl]phosphonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[2-[(2,5-dimethoxyphenyl)amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[2-(2,5-dimethoxyanilino)-2-keto-ethoxy]phenyl]phosphonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H18NO7P/c1-22-11-7-8-13(23-2)12(9-11)17-16(18)10-24-14-5-3-4-6-15(14)25(19,20)21/h3-9H,10H2,1-2H3,(H,17,18)(H2,19,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZRSQIYJHXGHOBQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.08208891 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H18NO7P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1)OC)NC(=O)COC2=CC=CC=C2P(=O)(O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1)OC)NC(=O)COC2=CC=CC=C2P(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.08208891 25 0 0 0 0 0 0 0 1 -1