70609634 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 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 10 12 14 21 18 5 6 27 28 7 29 30 8 31 32 9 33 34 10 35 36 11 37 38 39 40 41 42 43 15 16 14 17 18 15 44 17 45 46 19 20 21 22 23 47 24 48 25 49 26 50 26 51 52 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 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 2 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 8.9282 12.4583 12.4583 5.4641 4.5961 6.3282 3.732 7.1961 2.8641 8.0602 2 9.7922 11.5923 11.5923 10.6983 9.7922 10.6983 12.4583 13.3243 14.1903 13.3243 14.1903 15.0564 15.0564 15.9224 15.9224 5.0674 5.8644 4.9928 4.1958 6.7249 5.9278 3.3353 4.1324 6.7994 7.5965 3.2608 2.4637 8.4569 7.6598 1.6879 1.4643 2.3121 10.7055 9.2565 10.7055 13.8612 13.6534 15.0564 15.0564 16.4593 16.4593 -1.7487 -1.7246 1.2754 -1.7621 -1.2654 -1.2587 -1.7688 -1.7554 -1.2721 -1.2521 -1.7754 -1.2454 -0.2246 -1.2246 -1.7592 -0.2038 0.3101 0.2754 -0.2246 0.2754 -1.2246 1.2754 -0.2246 1.7754 0.2754 1.2754 -2.2386 -2.2355 -0.7889 -0.792 -0.7823 -0.7853 -2.2452 -2.2422 -2.2319 -2.2288 -0.7956 -0.7987 -0.7756 -0.7787 -1.2397 -2.0875 -2.3112 -2.3792 0.1083 0.93 -1.5346 1.5854 -0.8446 2.3954 -0.0346 1.5854 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 12 12 13 13 13 14 16 18 19 20 20 22 23 24 25 14 21 15 16 14 17 18 15 17 19 21 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 464 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783000000000000000000000000000000000000000306080000000000000814000001A00000000000C04A098023206800004008802A05200000208002420000888010608C80C273684351A823960A5E01508A98788ECFCCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-octoxy-3-phenyl-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-octoxy-3-phenyl-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-octoxy-3-phenylchromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-octoxy-3-phenylchromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-octoxy-3-phenyl-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-octoxy-3-phenyl-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H26O3/c1-2-3-4-5-6-10-15-25-19-13-14-20-22(16-19)26-17-21(23(20)24)18-11-8-7-9-12-18/h7-9,11-14,16-17H,2-6,10,15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DJOMFYCUEWYOCT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.18819469 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H26O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCOC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCOC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.18819469 26 0 0 0 0 0 0 0 1 -1