69761717 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 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 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 18 19 19 19 6 16 5 32 16 5 6 7 8 9 11 12 10 13 10 20 21 14 22 15 23 24 25 26 18 27 18 28 17 19 29 30 31 33 34 35 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 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 6.001 2.5369 6.8671 4.269 3.403 5.135 4.269 3.403 5.135 4.269 5.135 3.403 2.5369 5.135 3.403 6.8671 7.7331 4.269 8.5991 5.672 4.269 5.672 2.866 2.2269 2 2.8469 5.672 2.866 8.1316 7.3346 4.269 2 8.2891 9.136 8.9091 -0.5 -0.5 -2 -0.5 -1 -1 0.5 -2 -2 -2.5 1 1 -2.5 2 2 -1 -0.5 2.5 -1 -2.31 -3.12 0.69 0.69 -1.9631 -2.81 -3.0369 2.31 2.31 -0.0251 -0.0251 3.12 -0.81 -1.5369 -1.31 -0.4631 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 7 7 8 9 11 12 14 15 5 6 8 9 11 12 10 10 14 15 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 296 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000306000000000000000014000001A00000800000C04809800320E80000600880220D208000208002020000888010608880C272286311A827A20A5C01508B80780E0EC0EA0000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-4-methyl-2-phenyl-phenyl) propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 propanoic acid (3-hydroxy-4-methyl-2-phenylphenyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-4-methyl-2-phenylphenyl) propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-4-methyl-2-phenylphenyl) propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methyl-3-oxidanyl-2-phenyl-phenyl) propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 propionic acid (3-hydroxy-4-methyl-2-phenyl-phenyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H16O3/c1-3-14(17)19-13-10-9-11(2)16(18)15(13)12-7-5-4-6-8-12/h4-10,18H,3H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MMSDHJOPQIQPGN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.109944368 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H16O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)OC1=C(C(=C(C=C1)C)O)C2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)OC1=C(C(=C(C=C1)C)O)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.109944368 19 0 0 0 0 0 0 0 1 -1