9992755 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 8 8 8 8 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 3 4 5 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 15 16 16 18 18 18 19 19 19 8 17 14 18 15 19 17 6 7 20 21 8 22 23 9 10 11 12 24 13 25 15 26 14 27 14 28 16 17 29 33 34 35 30 31 32 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 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 8.9282 2.866 8.9282 10.6603 6.3301 7.1962 5.4641 8.0622 5.4641 4.5981 8.0622 4.5981 3.732 3.732 8.9282 9.7942 9.7942 2 9.7942 6.7287 5.9316 6.7976 7.5947 6.001 4.5981 7.5252 4.5981 3.1951 10.3312 10.1042 10.3312 9.4842 2.31 1.4631 1.69 -1 -2.5 2 -1 -0.5 -1 -1 -0.5 -2 -0.5 0.5 -2.5 -1 -2 1 0.5 -0.5 -2 2.5 -0.0251 -0.0251 -1.475 -1.475 -2.31 0.12 0.81 -3.12 -0.69 0.81 1.9631 2.81 3.0369 -1.4631 -1.69 -2.5369 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 9 10 11 12 13 15 16 8 17 9 10 11 12 13 15 14 14 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 376 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703800000000000000000000000000000000000000304000000000000000010000001A00000000000C04809802320E80000400880220D208000208002020000888000608C80C262284311A82302024C01108A90780C0A00E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-[2-(4-methoxyphenyl)ethyl]pyran-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-[2-(4-methoxyphenyl)ethyl]-2-pyranone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-[2-(4-methoxyphenyl)ethyl]pyran-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-[2-(4-methoxyphenyl)ethyl]pyran-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-[2-(4-methoxyphenyl)ethyl]pyran-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methoxy-6-[2-(4-methoxyphenyl)ethyl]pyran-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H16O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-4,6-7,9-10H,5,8H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CZCOHVXNUPVUBC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.10485899 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H16O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CCC2=CC(=CC(=O)O2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CCC2=CC(=CC(=O)O2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.10485899 19 0 0 0 0 0 0 0 1 -1