70466444 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 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 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 5 6 9 7 8 12 10 20 11 21 13 22 14 23 17 24 15 25 15 26 18 27 16 28 16 29 30 31 19 32 33 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 9 3 24 17 32 19 2 1 12 4 27 18 1 33 3 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 4.5981 2.866 2.866 5.4641 2 3.732 6.3301 4.5981 2.866 2 3.732 5.4641 6.3301 4.5981 2.866 5.4641 3.732 4.5981 3.732 1.4631 4.269 6.8671 4.0611 2.3291 1.4631 4.269 6.001 6.8671 4.0611 2.866 5.4641 4.269 4.0611 0.25 0.25 -2.75 2.75 -3.25 -3.25 3.25 3.25 -1.75 -4.25 -4.25 1.75 4.25 4.25 -4.75 4.75 -1.25 1.25 -0.25 -2.94 -2.94 2.94 2.94 -1.44 -4.56 -4.56 1.44 4.56 4.56 -5.37 5.37 -1.56 1.56 8 8 8 8 8 8 8 8 8 8 1 8 8 3 3 4 4 5 6 7 8 10 11 12 13 14 5 6 7 8 10 11 13 14 15 15 18 16 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 318 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 00000371C0783000000000000000000000000000000000000000306000000000000000014000001A00000000000C00A09802300880000400880220D208000208002020000888000000C808242280311080300020800008A9870080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 styryl (E)-3-phenylprop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-phenyl-2-propenoic acid 2-phenylethenyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylethenyl (<I>E</I>)-3-phenylprop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylethenyl (E)-3-phenylprop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-phenylethenyl (E)-3-phenylprop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-phenylacrylic acid styryl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H14O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-14H/b12-11+,14-13? InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 USSPLNGJQUCHPZ-XCWJMWTGSA-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 2021.05.07 250.099379685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H14O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C=CC(=O)OC=CC2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)/C=C/C(=O)OC=CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.099379685 19 0 0 0 2 1 1 0 1 -1