69644470 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 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 20 5 7 9 20 21 37 21 6 10 9 13 8 22 23 14 15 11 12 24 12 25 26 19 27 16 28 17 29 18 30 18 31 32 21 33 34 35 36 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 13 6 27 19 33 21 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 5.4641 8.9282 8.9282 7.1962 6.3301 7.1962 4.5981 3.732 8.0622 6.3301 8.0622 7.1962 7.1962 3.732 2.866 2.866 2 2 8.0622 9.7942 8.0622 4.1996 4.9966 5.7932 8.5991 7.1962 6.6592 4.269 2.866 2.866 1.4631 1.4631 8.5991 9.4842 10.3312 10.1042 8.9282 -0.81 -0.81 2.19 2.19 -1.31 -0.81 -1.31 -0.81 -1.31 -2.31 -2.31 -2.81 0.19 0.19 -1.31 0.69 -0.81 0.19 0.69 -1.31 1.69 -1.785 -1.785 -2.62 -2.62 -3.43 0.5 0.5 -1.93 1.31 -1.12 0.5 0.38 -1.8469 -1.62 -0.7731 2.81 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 8 8 9 10 11 14 15 16 17 6 10 9 14 15 11 12 12 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 347 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E80000600880220D208000208002020000888000608C80C272284311A823820A5C01508B98780E02C0E00000008000800000000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-benzyloxy-6-methoxy-phenyl)prop-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-methoxy-6-phenylmethoxyphenyl)-2-propenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-3-(2-methoxy-6-phenylmethoxyphenyl)prop-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-methoxy-6-phenylmethoxyphenyl)prop-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-methoxy-6-phenylmethoxy-phenyl)prop-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-benzoxy-6-methoxy-phenyl)acrylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H16O4/c1-20-15-8-5-9-16(14(15)10-11-17(18)19)21-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H,18,19)/b11-10+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YCYBMAZZMQGNHV-ZHACJKMWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.10485899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H16O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C(=CC=C1)OCC2=CC=CC=C2)C=CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C(=CC=C1)OCC2=CC=CC=C2)/C=C/C(=O)O 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 2021.05.07 284.10485899 21 0 0 0 1 1 0 0 1 -1