70678408 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 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 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 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 22 24 24 26 26 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 36 36 36 15 24 18 24 25 59 23 25 35 36 9 10 13 23 28 52 11 37 38 12 39 40 14 16 17 20 21 41 42 15 25 18 19 43 22 23 19 44 26 45 30 46 27 47 48 49 27 50 51 29 53 54 31 32 55 56 33 57 34 58 35 60 35 61 62 63 64 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 15.0706 15.0706 12.3923 8.9282 14.1244 2.866 10.6603 7.1962 11.5263 9.7942 12.3923 8.9282 10.6603 13.2583 14.1244 12.3923 8.0622 14.1244 13.2583 8.9282 9.7942 7.1962 8.0622 15.6542 13.2583 8.0622 7.1962 6.3301 5.4641 9.7942 5.4641 4.5981 4.5981 3.732 3.732 2 11.9248 11.1278 10.1928 9.3957 10.8723 11.2708 11.8554 13.2583 9.4651 9.2573 6.6592 16.1151 16.1151 8.0622 6.6592 7.1962 5.9316 6.7287 9.2573 10.3312 6.001 4.5981 12.3923 4.5981 3.1951 1.69 1.4631 2.31 -0.1953 -1.8047 1.5 1.5 1.5 3 -0.5 1.5 0 0 -0.5 -0.5 -1.5 0 -0.5 -1.5 0 -1.5 -2 -1.5 -2 -0.5 1 -1 1 -2 -1.5 1 1.5 -3 2.5 1 3 1.5 2.5 2.5 0.4749 0.4749 0.4749 0.4749 -2.0826 -1.3923 -1.81 -2.62 -1.81 -1.69 -0.19 -1.4147 -0.5853 -2.62 -1.81 2.12 0.5251 0.5251 -3.31 -3.31 2.81 0.38 2.12 3.62 1.19 3.0369 2.19 1.9631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 14 15 16 17 18 20 22 26 29 29 31 32 33 34 14 16 17 20 15 18 19 22 19 26 27 27 31 32 33 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001200000003060C0000000000048015000001E00100800000C04C19807320E83C00600880221D218008208002420000888810E8CC81D273684B51BA4716A65E6118EB987FED8B28EA0000100001840004000020000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[allyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[[2-[[(4-methoxyphenyl)methylamino]-oxomethyl]phenyl]methyl-prop-2-enylamino]methyl]-1,3-benzodioxole-4-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enylamino]methyl]-1,3-benzodioxole-4-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enylamino]methyl]-1,3-benzodioxole-4-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[allyl-[2-(p-anisylcarbamoyl)benzyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H28N2O6/c1-3-14-30(17-21-10-13-24-26(36-18-35-24)25(21)28(32)33)16-20-6-4-5-7-23(20)27(31)29-15-19-8-11-22(34-2)12-9-19/h3-13H,1,14-18H2,2H3,(H,29,31)(H,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WRLIFDLBMCTVHJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.19473662 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H28N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)CNC(=O)C2=CC=CC=C2CN(CC=C)CC3=C(C4=C(C=C3)OCO4)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)CNC(=O)C2=CC=CC=C2CN(CC=C)CC3=C(C4=C(C=C3)OCO4)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.19473662 36 0 0 0 0 0 0 0 1 -1