3745 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 8 8 8 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 2 2 3 4 4 4 5 6 6 6 7 7 8 9 9 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 5 9 6 7 11 5 10 11 8 15 16 22 8 12 23 13 14 12 24 13 25 26 17 18 27 28 29 30 31 32 19 33 20 34 21 35 21 36 37 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 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 7.2622 3.732 7.2622 6.3961 6.3961 2.8641 4.5961 5.5022 8.1282 5.5022 7.2622 4.5961 8.1282 8.9942 2 2.8602 9.8602 8.9942 10.7263 9.8602 10.7263 2.8665 5.5094 5.5094 4.0604 8.6651 1.6879 1.4643 2.3121 3.4802 2.8578 2.2402 9.8602 8.4573 11.2632 9.8602 11.2632 -0.75 -0.7742 2.25 0.75 -0.25 -0.2775 -0.2708 -0.7847 -0.25 1.2847 1.25 0.7708 0.75 -0.75 -0.7808 0.7225 -0.25 -1.75 -0.75 -2.25 -1.75 -0.8975 -1.4046 1.9046 1.0829 1.06 -0.2451 -1.0929 -1.3166 0.7249 1.3425 0.7201 0.37 -2.06 -0.44 -2.87 -2.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 4 5 7 7 9 10 11 14 14 17 18 19 20 5 9 5 10 11 8 8 12 13 12 13 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 407 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000306080000000000000814000001A00000000000C14A098023206800004008802A05200000208002420000888010608C80C273684351A823960A5E01508A98788ECACCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-isopropoxy-2-phenyl-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-7-propan-2-yloxy-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-7-propan-2-yloxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-7-propan-2-yloxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-7-propan-2-yloxy-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-isopropoxy-2-phenyl-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16O3/c1-12(2)20-14-8-9-15-16(19)11-17(21-18(15)10-14)13-6-4-3-5-7-13/h3-12H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YVLFFUSZFGCFFW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.109944368 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H16O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.109944368 21 0 0 0 0 0 0 0 1 -1