42601238 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 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 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 8 13 13 4 5 6 7 8 9 22 23 24 25 26 27 28 29 30 10 11 31 12 32 12 33 34 14 15 18 16 17 19 35 20 36 37 38 21 39 21 40 41 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 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 6.3301 5.4641 8.0622 8.0622 8.0622 9.0622 7.0622 7.1962 8.9282 7.1962 8.9282 8.0622 5.4641 4.5981 3.732 3.732 2.866 4.5981 2.866 2 2 8.6822 8.0622 7.4422 9.0622 9.6822 9.0622 7.0622 6.4422 7.0622 9.4651 6.6592 9.4651 8.0622 4.269 2.866 5.135 4.0611 2.866 1.4631 1.4631 0 -1.5 1 0 2 1 1 -0.5 -0.5 -1.5 -1.5 -2 -0.5 0 -0.5 -1.5 0 1 -2 -0.5 -1.5 2 2.62 2 0.38 1 1.62 1.62 1 0.38 -0.19 -1.81 -1.81 -2.62 -1.81 0.62 1.31 1.31 -2.62 -0.19 -1.81 8 8 8 8 8 8 8 8 8 8 8 8 4 4 8 9 10 11 15 15 16 17 19 20 8 9 10 11 12 12 16 17 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 372 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E0783000000000000000000000000000000000000000306000000000000000014000001A00000000000E04809800320E80000400880220D208000208002020000888010608C80C263284351A823A20A4C01108A88788C8E08F80000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-tert-butylphenyl) 2-phenylprop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-2-propenoic acid (2-tert-butylphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-<I>tert</I>-butylphenyl) 2-phenylprop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-tert-butylphenyl) 2-phenylprop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-tert-butylphenyl) 2-phenylprop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenylacrylic acid (2-tert-butylphenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H20O2/c1-14(15-10-6-5-7-11-15)18(20)21-17-13-9-8-12-16(17)19(2,3)4/h5-13H,1H2,2-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FRAMXRUXDPNDAP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.146329876 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H20O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=CC=C1OC(=O)C(=C)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC=CC=C1OC(=O)C(=C)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.146329876 21 0 0 0 0 0 0 0 1 -1