70561393 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 53 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 14 14 14 15 15 15 16 17 8 14 13 15 13 6 7 11 9 18 10 19 9 10 20 21 12 22 13 23 24 25 26 16 27 28 17 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 3 11 5 22 12 23 13 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 7.1962 2.866 4.5981 2.866 2.866 3.732 2 2.866 3.732 2 2.866 3.732 3.732 2 4.5981 5.4641 6.3301 4.269 1.4631 4.269 1.4631 2.3291 4.269 1.69 1.4631 2.31 4.386 3.9875 4.5 -4 2 2 -1 -1.5 -1.5 -3 -2.5 -2.5 0 0.5 1.5 -4.5 3 3.5 4 -1.19 -1.19 -2.81 -2.81 0.31 0.19 -3.9631 -4.81 -5.0369 3.5826 2.8923 8 8 8 8 8 8 5 5 6 7 8 8 6 7 9 10 9 10 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 329 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371C0703000000200000000000000000000000000000000300000000000000000010000001A00200000000C04A29802320E80000400C81220D208000208002020000888000608C80C262284311A82302024C01108A98780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-iodoprop-2-ynyl (E)-3-(4-methoxyphenyl)prop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(4-methoxyphenyl)-2-propenoic acid 3-iodoprop-2-ynyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-iodoprop-2-ynyl (<I>E</I>)-3-(4-methoxyphenyl)prop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-iodoprop-2-ynyl (E)-3-(4-methoxyphenyl)prop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-iodanylprop-2-ynyl (E)-3-(4-methoxyphenyl)prop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(4-methoxyphenyl)acrylic acid 3-iodoprop-2-ynyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H11IO3/c1-16-12-6-3-11(4-7-12)5-8-13(15)17-10-2-9-14/h3-8H,10H2,1H3/b8-5+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DTVXQKNGXHDKAP-VMPITWQZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.97529 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H11IO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.13 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=C(C=C1)C=CC(=O)OCC#CI SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=C(C=C1)/C=C/C(=O)OCC#CI Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.97529 17 0 0 0 1 1 0 0 1 -1