46948029 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 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 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 4 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 21 24 25 25 26 27 27 28 28 29 29 30 17 23 22 24 16 23 26 7 22 47 24 48 9 10 31 32 11 33 34 12 35 36 13 37 38 14 16 21 39 40 15 41 17 19 18 18 42 20 43 22 23 44 45 46 25 26 27 28 29 49 30 50 30 51 52 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 20 19 23 22 6 2 2 1 24 2 7 25 26 27 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 7.2506 9.8962 3.7205 8.9826 11.3788 9.0872 10.0653 3.7243 2.8602 3.7205 2.8641 4.5846 2 5.4906 6.3846 4.5846 6.3846 5.4906 7.2506 8.1166 2.0038 8.9826 8.1166 10.5653 11.5598 11.9666 12.1476 12.9611 13.1422 13.5489 4.3345 3.9386 2.2501 2.6459 3.1103 3.5062 3.4742 3.0784 1.3898 1.7857 5.4978 5.4978 7.2506 2.6238 2.0062 1.3839 8.6264 10.3175 11.8955 13.2133 13.5066 14.1655 -2.9981 -1.4048 -3.0222 -2.9981 -2.4888 -0.0035 0.2044 0.0261 0.5294 -0.9739 1.5294 -1.4772 2.0327 -0.9634 -1.4981 -2.5189 -2.4981 -3.0327 -0.9981 -1.4981 3.0327 -0.9981 -2.4981 -0.6617 -0.7662 -1.6797 0.0428 -1.7843 -0.0617 -0.9752 -0.0839 0.6079 0.6394 -0.0524 -0.8639 -1.5557 1.4194 2.1112 2.1428 1.451 -0.3434 -3.6527 -0.3781 3.0303 3.6527 3.0351 0.4113 0.7708 0.6092 -2.3507 0.4399 -1.04 8 8 8 8 8 8 1 1 15 15 19 20 17 23 17 19 20 23 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800000000000000000000000000000160000000204080000000000000800000001E00180000000C048180000208006204008802A0D2480000080020200208280100004908041200210002100000C00008A1C30888808000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-6-hexyl-3-[(5Z)-5-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3,4-oxadiazolidin-2-ylidene]chromene-2,7-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-6-hexyl-3-[(5Z)-5-(6-oxo-1-cyclohexa-2,4-dienylidene)-1,3,4-oxadiazolidin-2-ylidene]-1-benzopyran-2,7-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>Z</I>)-6-hexyl-3-[(5<I>Z</I>)-5-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3,4-oxadiazolidin-2-ylidene]chromene-2,7-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-6-hexyl-3-[(5Z)-5-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3,4-oxadiazolidin-2-ylidene]chromene-2,7-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-6-hexyl-3-[(5Z)-5-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)-1,3,4-oxadiazolidin-2-ylidene]chromene-2,7-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z)-6-hexyl-3-[(5Z)-5-(6-ketocyclohexa-2,4-dien-1-ylidene)-1,3,4-oxadiazolidin-2-ylidene]chromene-2,7-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22N2O5/c1-2-3-4-5-8-14-11-15-12-17(23(28)29-20(15)13-19(14)27)22-25-24-21(30-22)16-9-6-7-10-18(16)26/h6-7,9-13,24-25H,2-5,8H2,1H3/b21-16-,22-17- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QALVPQWWFNCZOH-QLBLWQCWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.15287181 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCC1=CC2=CC(=C3NNC(=C4C=CC=CC4=O)O3)C(=O)OC2=CC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCC1=CC2=C/C(=C/3\NN/C(=C/4\C=CC=CC4=O)/O3)/C(=O)OC2=CC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.15287181 30 0 0 0 2 2 0 0 1 -1