4706022 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 8 8 8 8 8 8 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 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 1 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 13 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 23 23 24 24 25 25 25 26 26 27 27 27 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 10 19 12 18 31 14 22 25 20 32 8 12 13 9 11 34 10 14 12 16 17 18 35 36 15 19 23 20 37 21 38 39 40 24 22 22 41 26 42 28 43 27 44 45 28 48 29 46 47 49 30 50 51 33 52 53 54 55 56 57 58 59 60 61 62 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 9 11 34 3 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 4.666 6.7889 9.5619 4.666 7.7209 9.0566 7.0619 6.4783 5.5321 5.5321 6.7889 6.4783 8.0619 4.666 3.8 7.7674 6.1211 8.5619 3.8 8.0781 6.4318 7.4103 2.9061 2.9061 7.0531 2 7.3638 2 6.6959 7.0066 10.0619 9.7245 6.3387 7.0908 8.6445 7.9542 8.1815 5.5144 7.9793 8.6695 6.0177 2.9132 2.9132 6.5062 6.6705 7.9107 7.7463 1.4643 1.4643 6.149 6.3134 7.5535 7.3891 9.525 10.3719 10.5988 9.263 10.1385 10.1859 6.8002 5.9247 5.8773 -4.4928 -5.248 -4.3588 -1.4928 1.1141 -0.3745 -3.4928 -2.688 -2.9928 -3.9928 -1.7375 -4.2975 -3.4928 -2.4928 -2.9928 -1.5313 -0.9932 -4.3588 -3.9928 -0.5808 -0.0427 0.1635 -2.4581 -4.5274 1.8584 -2.9719 2.8089 -4.0136 3.5532 4.5037 -5.2248 -1.1188 5.248 -2.5918 -3.2807 -2.8822 -1.9928 -1.1211 -4.5708 -4.9694 0.4188 -1.8381 -5.1474 2.1504 1.3705 2.5169 3.2968 -2.6599 -4.3256 3.8452 3.0653 4.2117 4.9916 -5.5348 -5.7617 -4.9148 -1.5329 -1.5803 -0.7048 5.6621 5.7095 4.8339 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 9 9 11 11 14 15 15 16 17 19 20 21 23 24 26 10 19 11 10 14 16 17 15 19 23 20 21 24 22 22 26 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 736 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A3800000000000000000000000000000100000000306080000000000058814000001E00000000000C2CE198063206830004008802A15210028208002420000888014E8CC80F263E84B51F87396AE4E6119AA987B8D8F38E20000100000840004000020000108000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-methoxyethyl)-1-(3-methoxy-4-pentoxy-phenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-methoxyethyl)-1-(3-methoxy-4-pentoxyphenyl)-1H-[1]benzopyrano[2,3-c]pyrrole-3,9-dione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-methoxyethyl)-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-(2-methoxyethyl)-1-(3-methoxy-4-pentoxy-phenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(4-amoxy-3-methoxy-phenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-quinone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C26H29NO6/c1-4-5-8-14-32-20-12-11-17(16-21(20)31-3)23-22-24(28)18-9-6-7-10-19(18)33-25(22)26(29)27(23)13-15-30-2/h6-7,9-12,16,23H,4-5,8,13-15H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XDVFGRZLIHYQHQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 451.199488 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C26H29NO6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 451.51156 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCOC1=C(C=C(C=C1)C2C3=C(C(=O)N2CCOC)OC4=CC=CC=C4C3=O)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCOC1=C(C=C(C=C1)C2C3=C(C(=O)N2CCOC)OC4=CC=CC=C4C3=O)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 74.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 451.199488 33 1 0 1 0 0 0 0 1 1