70363879 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 17 8 8 8 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 8 14 13 15 13 6 7 11 9 16 10 17 9 10 18 19 12 20 13 21 22 23 24 25 26 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 11 5 20 12 13 21 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 5.4641 2.866 4.5981 2.866 2.866 2 3.732 2.866 2 3.732 2.866 3.732 3.732 2 4.5981 1.4631 4.269 1.4631 4.269 2.3291 4.269 1.69 1.4631 2.31 4.386 3.9875 4 -3.5 2.5 2.5 -0.5 -1 -1 -2.5 -2 -2 0.5 1 2 -4 3.5 -0.69 -0.69 -2.31 -2.31 0.81 0.69 -3.4631 -4.31 -4.5369 4.0826 3.3923 8 8 8 8 8 8 1 5 5 6 7 8 8 11 6 7 9 10 9 10 12 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 220 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703000040000000000000000000000000000000000300000000000000000010000001A02000000000C04809842320E80000400880220D208000208002020000888000608C80C262284311A80302024C01108A98780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 chloromethyl 3-(4-methoxyphenyl)prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-methoxyphenyl)-2-propenoic acid chloromethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 chloromethyl 3-(4-methoxyphenyl)prop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 chloromethyl 3-(4-methoxyphenyl)prop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 chloromethyl 3-(4-methoxyphenyl)prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-methoxyphenyl)acrylic acid chloromethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H11ClO3/c1-14-10-5-2-9(3-6-10)4-7-11(13)15-8-12/h2-7H,8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ABMMIKNGNWOQMT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.0396719 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H11ClO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.65 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C=CC(=O)OCCl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C=CC(=O)OCCl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.0396719 15 0 0 0 1 0 1 0 1 -1