60771429 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 8 8 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 2 3 3 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 22 5 10 7 9 23 43 23 6 8 12 15 8 13 24 11 25 26 14 27 28 16 29 30 13 31 32 17 18 22 33 34 35 36 19 37 20 38 21 39 21 40 41 23 42 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 15 6 33 22 42 23 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 42 43 5.4641 7.1962 8.9282 7.1962 6.3301 7.1962 7.1962 6.3301 8.0622 4.5981 8.0622 8.0622 8.0622 3.732 7.1962 8.9282 3.732 2.866 2.866 2 2 8.0622 8.0622 5.7932 8.6728 8.2742 4.1996 4.9966 7.4516 7.8501 8.5991 8.5991 6.6592 8.6182 9.4651 9.2382 4.269 2.866 2.866 1.4631 1.4631 8.5991 8.9282 0.69 -2.31 3.69 3.69 0.19 0.69 -1.31 -0.81 -2.81 0.19 -3.81 0.19 -0.81 0.69 1.69 -4.31 1.69 0.19 2.19 0.69 1.69 2.19 3.19 -1.12 -2.9177 -2.2274 -0.2849 -0.2849 -3.7023 -4.3926 0.5 -1.12 2 -4.8469 -4.62 -3.7731 2 -0.43 2.81 0.38 2 1.88 4.31 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 12 14 14 17 18 19 20 6 8 12 8 13 13 17 18 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 374 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E80000600880220D208000208002020000888000608C80C272284311A823820A5C01508B98780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-benzyloxy-4-propoxy-phenyl)prop-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-phenylmethoxy-4-propoxyphenyl)-2-propenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-phenylmethoxy-4-propoxy-phenyl)prop-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-benzoxy-4-propoxy-phenyl)acrylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H20O4/c1-2-12-22-17-10-8-16(9-11-19(20)21)18(13-17)23-14-15-6-4-3-5-7-15/h3-11,13H,2,12,14H2,1H3,(H,20,21)/b11-9+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MXWSVTIFYCKBFP-PKNBQFBNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.13615911 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H20O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC1=CC(=C(C=C1)C=CC(=O)O)OCC2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC1=CC(=C(C=C1)/C=C/C(=O)O)OCC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.13615911 23 0 0 0 1 1 0 0 1 -1