70557981 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 42 43 44 45 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 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 18 19 19 21 21 22 22 23 5 15 20 45 20 5 7 9 10 7 11 13 24 12 14 25 26 14 27 11 28 29 17 30 31 20 32 33 34 16 35 36 18 19 37 38 39 21 40 22 41 23 42 23 43 44 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 9 4 27 14 8 34 3 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 42 43 44 45 5.4641 9.7942 8.0622 7.1962 6.3301 8.0622 8.0622 8.0622 7.1962 6.3301 7.1962 8.9282 8.9282 8.0622 4.5981 3.732 8.9282 3.732 2.866 8.9282 2.866 2 2 8.5991 7.8501 7.4516 6.6592 5.7932 7.1962 9.1403 9.5388 9.5388 9.1403 8.5991 4.1996 4.9966 9.5482 8.9282 8.3082 4.269 2.866 2.866 1.4631 1.4631 9.7942 0.06 -3.44 -3.44 0.06 -0.44 -1.44 -0.44 2.56 1.06 -1.44 -1.94 3.06 -1.94 1.56 -0.44 0.06 4.06 1.06 -0.44 -2.94 1.56 0.06 1.06 -0.13 3.1426 2.4523 1.37 -1.75 -2.56 2.4774 3.1677 -2.0477 -1.3574 1.25 -0.9149 -0.9149 4.06 4.68 4.06 1.37 -1.06 2.18 -0.25 1.37 -4.06 8 8 8 8 8 1 8 8 8 8 8 8 8 4 4 5 6 6 9 10 16 16 18 19 21 22 5 7 10 7 11 14 11 18 19 21 22 23 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 371 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E80000600880220D208000208002020000888010608880C263284351A827820A4C01108A80788C8F08E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-benzyloxy-3-pent-1-enyl-phenyl)acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-pent-1-enyl-4-phenylmethoxyphenyl)acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-pent-1-enyl-4-phenylmethoxyphenyl)acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-pent-1-enyl-4-phenylmethoxyphenyl)acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-pent-1-enyl-4-phenylmethoxy-phenyl)ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-benzoxy-3-pent-1-enyl-phenyl)acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H22O3/c1-2-3-5-10-18-13-17(14-20(21)22)11-12-19(18)23-15-16-8-6-4-7-9-16/h4-13H,2-3,14-15H2,1H3,(H,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NFNSJTUAMSQJFV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.15689456 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H22O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC=CC1=C(C=CC(=C1)CC(=O)O)OCC2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC=CC1=C(C=CC(=C1)CC(=O)O)OCC2=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 2021.05.07 310.15689456 23 0 0 0 1 0 1 0 1 -1