69652733 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 6 9 13 20 34 20 35 7 8 13 8 11 12 20 21 10 22 23 14 15 12 24 25 18 16 26 17 27 19 28 19 29 30 31 32 33 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 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 4.5981 2.866 5.4641 3.732 3.732 4.5981 4.5981 3.732 5.4641 5.4641 5.4641 5.4641 2.866 4.5981 6.3301 4.5981 6.3301 2 5.4641 4.5981 3.1951 6.0747 5.6762 6.001 6.001 4.0611 6.8671 4.0611 6.8671 1.69 1.4631 2.31 5.4641 5.4641 3.732 -0.81 3.19 3.69 3.69 1.69 0.19 2.19 0.69 -1.31 -2.31 0.69 1.69 2.19 -2.81 -2.81 -3.81 -3.81 1.69 -4.31 3.19 0.38 -1.4177 -0.7274 0.38 2 -2.5 -2.5 -4.12 -4.12 2.2269 1.38 1.1531 -4.93 4.31 4.31 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 10 10 11 14 15 16 17 7 8 8 11 12 14 15 12 16 17 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 315 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C2703800000000000000000000000000000000000000306000000000000000014000281A00000800000C04A098023206800004008802A05200000208002420000888010608C80C263284351A823920A4C01108A9878AC8B08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-acetyl-4-benzyloxy-phenyl)boronic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-acetyl-4-phenylmethoxyphenyl)boronic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-acetyl-4-phenylmethoxyphenyl)boronic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-acetyl-4-phenylmethoxyphenyl)boronic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-ethanoyl-4-phenylmethoxy-phenyl)boronic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-acetyl-4-benzoxy-phenyl)boronic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H15BO4/c1-11(17)14-9-13(7-8-15(14)16(18)19)20-10-12-5-3-2-4-6-12/h2-9,18-19H,10H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XITXXPLJKHLVFQ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.1063391 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H15BO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.09 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 B(C1=C(C=C(C=C1)OCC2=CC=CC=C2)C(=O)C)(O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 B(C1=C(C=C(C=C1)OCC2=CC=CC=C2)C(=O)C)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.1063391 20 0 0 0 0 0 0 0 1 -1