6440383 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 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 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 9 9 10 11 11 12 13 13 13 14 14 15 15 16 17 17 18 8 16 32 5 6 8 5 9 13 19 10 20 11 14 15 12 10 21 22 12 23 24 25 26 27 16 28 17 29 18 18 30 31 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 11 7 23 12 24 8 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 3.732 2 5.4641 7.1962 6.3301 5.4641 3.732 4.5981 7.1962 6.3301 3.732 4.5981 8.0622 2.866 4.5981 2.866 4.5981 3.732 6.3301 4.9272 7.7331 6.3301 3.1951 5.135 7.7522 8.5991 8.3722 2.3291 5.135 5.135 3.732 2 2.06 -2.94 2.06 2.06 1.56 3.06 -0.94 1.56 3.06 3.56 0.06 0.56 1.56 -1.44 -1.44 -2.44 -2.44 -2.94 0.94 3.37 3.37 4.18 0.37 0.25 1.0231 1.25 2.0969 -1.13 -1.13 -2.75 -3.56 -3.56 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 7 7 9 14 15 16 17 5 6 5 9 10 14 15 10 16 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 308 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0783000000000000000000000000000000000000000306000000000000000014000001A00000800000C048098003206800002008802A05200000200002420000888010608C808263282151280710024C01108998788C8D08E00000300000000000000060000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(3-hydroxyphenyl)-1-(m-tolyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(3-hydroxyphenyl)-1-(3-methylphenyl)-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-3-(3-hydroxyphenyl)-1-(3-methylphenyl)prop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(3-hydroxyphenyl)-1-(3-methylphenyl)prop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(3-hydroxyphenyl)-1-(3-methylphenyl)prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(3-hydroxyphenyl)-1-(m-tolyl)prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14O2/c1-12-4-2-6-14(10-12)16(18)9-8-13-5-3-7-15(17)11-13/h2-11,17H,1H3/b9-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GPJXEEMHEDUKIP-CMDGGOBGSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.099379685 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)C(=O)C=CC2=CC(=CC=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC=C1)C(=O)/C=C/C2=CC(=CC=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 238.099379685 18 0 0 0 1 1 0 0 1 -1