16195303 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 8 8 8 8 8 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 2 2 3 4 5 5 6 6 6 7 8 8 9 9 10 11 11 13 13 14 15 16 16 16 17 17 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 7 12 10 24 12 15 21 25 7 8 11 10 9 26 12 15 13 14 27 14 28 29 17 18 19 20 18 30 31 22 32 23 33 22 23 34 35 36 37 38 39 40 41 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 17 15 30 18 31 16 2 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 4.666 2.9176 6.3981 7.2641 7.2641 3.8 3.8 4.666 5.5321 2.9061 2.9061 5.5321 2 2 6.3981 7.2641 6.3981 7.2641 6.3981 8.1301 7.2641 6.3981 8.1301 2.0574 8.1301 4.666 2.9132 1.4643 1.4643 5.8612 7.801 5.8612 8.6671 5.8612 8.6671 1.7413 1.5241 2.3736 8.4401 8.6671 7.8201 -3.2277 -4.2623 -3.2277 -1.7277 4.2723 -1.7277 -2.7277 -1.2277 -1.7277 -3.2624 -1.193 -2.7277 -2.7485 -1.7069 -1.2277 1.2723 -0.2277 0.2723 1.7723 1.7723 3.2723 2.7723 2.7723 -4.7723 4.7723 -0.6077 -0.5731 -3.0606 -1.3948 0.0823 -0.0377 1.4623 1.4623 3.0823 3.0823 -4.239 -5.0885 -5.3056 4.2354 5.0823 5.3092 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 6 7 8 9 10 11 13 16 16 19 20 21 21 7 12 7 8 11 10 9 12 13 14 14 19 20 22 23 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 556 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371E0783800000000000000000000000000000000000000306080000000000000814000001A00000000000C04809802320E800004008802A0D208000208002020000888010688C80D26368C311A823A22A4E0110AA98780C0300E20000100000840004000020000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-3-[(E)-3-(4-methoxyphenyl)-1-oxoprop-2-enyl]-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-3-[(<I>E</I>)-3-(4-methoxyphenyl)prop-2-enoyl]chromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]chromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-methoxy-3-[(E)-3-(4-methoxyphenyl)acryloyl]coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H16O5/c1-23-15-9-6-13(7-10-15)8-11-17(21)16-12-14-4-3-5-18(24-2)19(14)25-20(16)22/h3-12H,1-2H3/b11-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CLBLWDSQANNIBO-DHZHZOJOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.09977361 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H16O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C=CC(=O)C2=CC3=C(C(=CC=C3)OC)OC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)/C=C/C(=O)C2=CC3=C(C(=CC=C3)OC)OC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.09977361 25 0 0 0 1 1 0 0 1 -1