5378293 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 8 8 7 7 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 3 1 4 1 21 -1 22 -1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 33 20 34 9 21 10 22 7 11 13 8 12 14 9 23 10 24 10 15 25 16 26 17 27 18 28 19 29 20 30 19 31 20 32 1 1 1 1 1 3 1 3 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 7 5 23 9 3 10 1 1 8 6 24 10 4 9 1 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 4.5981 2.866 2.866 4.5981 4.5981 2.866 4.5981 2.866 3.732 3.732 3.732 3.732 5.4641 2 3.732 3.732 5.4641 2 4.5981 2.866 2 5.4641 5.135 2.3291 3.1951 4.269 6.001 1.4631 3.1951 4.269 6.001 1.4631 5.135 2.3291 5 -5 1 -1 2 -2 1 -1 0.5 -0.5 2.5 -2.5 2.5 -2.5 3.5 -3.5 3.5 -3.5 4 -4 1.5 -1.5 0.69 -0.69 2.19 -2.19 2.19 -2.19 3.81 -3.81 3.81 -3.81 5.31 -5.31 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 11 12 13 14 15 16 17 18 11 13 12 14 15 16 17 18 19 20 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 480 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B3000000000000000000000000000000000000000306000000000000000014000001E00000800000C0C81980030068200020090022442400082000020220008880006088808662282111280700024C01108980780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1Z,3Z)-4-(4-hydroxyphenyl)-2,3-diisocyano-buta-1,3-dienyl]phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1Z,3Z)-4-(4-hydroxyphenyl)-2,3-diisocyanobuta-1,3-dienyl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1<I>Z</I>,3<I>Z</I>)-4-(4-hydroxyphenyl)-2,3-diisocyanobuta-1,3-dienyl]phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1Z,3Z)-4-(4-hydroxyphenyl)-2,3-diisocyanobuta-1,3-dienyl]phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1Z,3Z)-4-(4-hydroxyphenyl)-2,3-diisocyano-buta-1,3-dienyl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1Z,3Z)-4-(4-hydroxyphenyl)-2,3-diisocyano-buta-1,3-dienyl]phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H/b17-11-,18-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YBMVKDUTYAGKEW-WHYMJUELSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.089877630 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H12N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [C-]#[N+]C(=CC1=CC=C(C=C1)O)C(=CC2=CC=C(C=C2)O)[N+]#[C-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [C-]#[N+]/C(=C\C1=CC=C(C=C1)O)/C(=C/C2=CC=C(C=C2)O)/[N+]#[C-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.089877630 22 0 0 0 2 2 0 0 1 3