3036505 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 8 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27 12 19 26 27 50 5 6 8 7 9 12 28 29 10 11 13 14 15 16 17 30 18 31 32 33 20 34 21 35 22 36 23 37 19 38 19 39 24 40 24 41 25 42 25 43 44 45 27 46 47 48 49 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 4 6 8 5 9 7 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 3.732 5.4641 3.732 4.5981 5.4641 4.5981 5.4641 3.732 6.3301 6.3301 4.5981 3.732 2.866 3.732 6.3301 7.1962 6.3301 4.5981 5.4641 2 2.866 7.1962 8.0622 2 8.0622 4.5981 4.5981 5.2087 4.8101 6.8671 4.0611 3.1215 3.52 2.866 4.269 5.7932 7.1962 6.8671 4.0611 1.4631 2.866 7.1962 8.5991 1.4631 8.5991 4.386 3.9875 4.8101 5.2087 3.732 4.81 -2.19 -4.19 2.31 1.81 3.31 0.81 1.81 2.31 0.31 0.31 3.81 2.31 0.81 3.31 1.81 -0.69 -0.69 -1.19 1.81 0.31 3.81 2.31 0.81 3.31 -2.69 -3.69 3.2023 3.8926 0.62 0.62 3.9177 3.2274 2.93 0.5 3.62 1.19 -1 -1 2.12 -0.31 4.43 2 0.5 3.62 -2.1074 -2.7977 -4.2726 -3.5823 -4.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 10 11 13 14 15 16 17 18 20 21 22 23 10 11 13 14 15 16 17 18 20 21 22 23 19 19 24 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 441 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07830000400000000000000000000000000000000003060C0000000000000015000001A02000800000C07A09842300680000600800220420000020800202000088800060A880D362285311A823820A4C0110BA80780C0E00E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(<I>Z</I>)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(Z)-4-chloranyl-1,2-diphenyl-but-1-enyl]phenoxy]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LUMKNAVTFCDUIE-VHXPQNKSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.1386577 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H23ClO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)OCCO)CCCl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\C3=CC=C(C=C3)OCCO)/CCCl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.1386577 27 0 0 0 1 1 0 0 1 -1