24866842 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 8 8 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 20 20 20 12 18 7 19 13 20 9 30 6 8 11 7 21 10 9 22 10 23 18 24 14 15 16 17 16 25 17 26 27 28 29 31 32 33 34 35 36 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 11 5 24 18 29 1 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 4.5981 2 8.0622 5.4641 3.732 2.866 2.866 4.5981 4.5981 3.732 3.732 5.4641 7.1962 6.3301 5.4641 7.1962 6.3301 4.5981 2 8.0622 2.3291 5.135 3.732 3.1951 6.3301 4.9272 7.7331 6.3301 5.135 5.4641 1.38 2 2.62 8.6822 8.0622 7.4422 1.25 -3.25 3.25 -3.25 -1.25 -1.75 -2.75 -1.75 -2.75 -3.25 -0.25 1.75 2.75 1.25 2.75 1.75 3.25 0.25 -4.25 4.25 -1.44 -1.44 -3.87 0.06 0.63 3.06 1.44 3.87 -0.06 -3.87 -4.25 -4.87 -4.25 4.25 4.87 4.25 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 8 9 12 12 13 13 14 15 6 8 7 10 9 10 14 15 16 17 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 297 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A098023206800006008002204200000208002020000888000608880C272286311A80702025C01508B807C0E01C0E01000108000000000200021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methoxy-5-[(E)-2-(4-methoxyphenoxy)vinyl]phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methoxy-5-[(E)-2-(4-methoxyphenoxy)ethenyl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methoxy-5-[(<I>E</I>)-2-(4-methoxyphenoxy)ethenyl]phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methoxy-5-[(E)-2-(4-methoxyphenoxy)ethenyl]phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methoxy-5-[(E)-2-(4-methoxyphenoxy)ethenyl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methoxy-5-[(E)-2-(4-methoxyphenoxy)vinyl]phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H16O4/c1-18-14-3-5-15(6-4-14)20-8-7-12-9-13(17)11-16(10-12)19-2/h3-11,17H,1-2H3/b8-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NNGQIBZQMGWFMR-BQYQJAHWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.10485899 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H16O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)OC=CC2=CC(=CC(=C2)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)O/C=C/C2=CC(=CC(=C2)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.10485899 20 0 0 0 1 1 0 0 1 -1