5735038 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 35 8 8 8 8 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 2 2 3 3 4 5 6 6 6 7 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 20 21 21 21 22 23 24 24 25 25 26 19 8 22 23 26 10 22 8 10 11 12 13 14 18 15 16 21 17 19 27 15 28 16 29 17 30 31 32 34 20 33 20 35 36 37 38 23 24 25 39 26 40 41 1 1 1 1 1 2 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 14 7 30 17 34 10 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 8.7788 5.3147 2.6691 6.1808 4.4487 7.0468 8.7788 6.1808 10.5109 7.0468 7.9128 9.6448 8.7788 7.9128 10.5109 9.6448 7.9128 6.1808 7.9128 7.0468 11.3769 4.4487 3.5827 3.4782 2.5 2 8.4497 9.6448 8.2419 7.3759 11.0478 9.6448 5.6438 8.4497 7.0468 11.6869 11.9138 11.0669 3.9389 2.2478 1.3834 -3.25 -1.25 -1.6567 0.25 -2.75 -1.25 1.75 -1.75 2.75 -0.25 -1.75 1.25 2.75 1.25 1.75 3.25 0.25 -2.75 -2.75 -3.25 3.25 -1.75 -1.25 -0.2555 -0.0476 -0.9136 -1.44 0.63 3.06 1.56 1.44 3.87 -3.06 -0.06 -3.87 2.7131 3.56 3.7869 0.1594 0.5188 -0.9784 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 7 8 9 9 11 12 13 18 19 23 24 25 23 26 8 11 12 13 18 15 16 19 15 16 20 20 24 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 524 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C078380000100000000000000000000000012000000030600000000000000001D000001A0040000001AC04A09802320E800004408802A8D288020208002420040888014608E80D263684351E823B60A4E0110AAB9788EEA88E40100010000800008020002000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-bromo-2-[(E)-3-(p-tolyl)prop-2-enoyl]phenyl] furan-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-furancarboxylic acid [4-bromo-2-[(E)-3-(4-methylphenyl)-1-oxoprop-2-enyl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-bromo-2-[(<I>E</I>)-3-(4-methylphenyl)prop-2-enoyl]phenyl] furan-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-bromo-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] furan-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-bromanyl-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] furan-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 furan-2-carboxylic acid [4-bromo-2-[(E)-3-(p-tolyl)acryloyl]phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H15BrO4/c1-14-4-6-15(7-5-14)8-10-18(23)17-13-16(22)9-11-19(17)26-21(24)20-3-2-12-25-20/h2-13H,1H3/b10-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HTNFEIWELRNDAT-CSKARUKUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.01537 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H15BrO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C=CC(=O)C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=CC(=C2)Br)OC(=O)C3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.01537 26 0 0 0 1 1 0 0 1 -1