69732606 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 8 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 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 7 12 8 16 12 19 36 9 10 12 7 14 15 21 22 9 11 23 13 24 13 25 26 17 27 18 28 19 29 30 20 31 20 32 33 34 35 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 36 6.001 3.403 4.269 2.5369 5.135 6.8671 6.001 4.269 4.269 6.001 5.135 5.135 6.001 7.7331 6.8671 3.403 8.5991 7.7331 2.5369 8.5991 5.789 5.3905 3.732 6.538 5.135 6.538 7.7331 6.3301 3.615 4.0135 9.136 7.7331 2.3249 1.9264 9.136 2 1.655 -1.845 1.655 -4.345 0.155 3.155 2.655 -1.345 -0.345 -0.345 -1.845 1.155 -1.345 2.655 4.155 -2.845 3.155 4.655 -3.345 4.155 3.2376 2.5473 -0.035 -0.035 -2.465 -1.655 2.035 4.465 -3.4276 -2.7373 2.845 5.275 -2.7624 -3.4527 4.465 -4.655 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 10 11 14 15 17 18 9 10 14 15 9 11 13 13 17 18 20 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 286 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802300E80000600880220D208000208002420000888010608C80D363284351A823920A4C0110BA987CAC8308E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 benzyl 3-(2-hydroxyethoxy)benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-hydroxyethoxy)benzoic acid (phenylmethyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 benzyl 3-(2-hydroxyethoxy)benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 benzyl 3-(2-hydroxyethoxy)benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (phenylmethyl) 3-(2-hydroxyethyloxy)benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-hydroxyethoxy)benzoic acid benzyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H16O4/c17-9-10-19-15-8-4-7-14(11-15)16(18)20-12-13-5-2-1-3-6-13/h1-8,11,17H,9-10,12H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KYIODUHCIODNFD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.10485899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H16O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 272.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)COC(=O)C2=CC(=CC=C2)OCCO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)COC(=O)C2=CC(=CC=C2)OCCO 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 2021.05.07 272.10485899 20 0 0 0 0 0 0 0 1 -1