5326893 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 9 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 18 18 20 20 17 7 8 13 28 19 6 8 21 7 11 9 10 12 16 14 15 13 22 13 23 17 24 18 25 20 26 19 19 27 29 30 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 8 2 5 10 14 15 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 9.6648 6.0812 2.5369 10.6648 6.0812 5.135 5.135 6.6648 4.269 7.6648 4.269 3.403 3.403 8.1648 8.1648 4.269 9.1648 9.1648 9.6648 3.403 6.2738 4.269 2.866 7.8548 7.8548 4.8059 9.4748 2 3.403 2.866 1.1791 0.2518 -1.553 -0.553 -1.3577 -1.053 -0.053 -0.553 0.447 -0.553 -1.553 -0.053 -1.053 0.3131 -1.419 1.447 0.3131 -1.419 -0.553 1.947 -1.947 -2.173 0.257 0.85 -1.9559 1.757 -1.9559 -1.243 2.567 1.637 8 8 8 8 8 8 6 6 7 9 11 12 7 11 9 12 13 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 549 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0723100000000000000000000000000000160000000304000000000000058010000001F00100800000C0C81980030C682C006008802A4524000820800212200088800076CC90E2622C6B19B8D702866D01958F987D0D0330E01000142000810000200028400102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-2-fluoro-4-(5-hydroxy-7-vinyl-3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,5-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-(7-ethenyl-5-hydroxy-3H-1,3-benzoxazol-2-ylidene)-2-fluoro-1-cyclohexa-2,5-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>Z</I>)-4-(7-ethenyl-5-hydroxy-3<I>H</I>-1,3-benzoxazol-2-ylidene)-2-fluorocyclohexa-2,5-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-(7-ethenyl-5-hydroxy-3H-1,3-benzoxazol-2-ylidene)-2-fluorocyclohexa-2,5-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-4-(7-ethenyl-5-oxidanyl-3H-1,3-benzoxazol-2-ylidene)-2-fluoranyl-cyclohexa-2,5-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4Z)-2-fluoro-4-(5-hydroxy-7-vinyl-3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,5-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,17-18H,1H2/b15-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FCXYSEXZEGPLGG-DHDCSXOGSA-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 2021.05.07 271.06447134 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H10FNO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CC1=C2C(=CC(=C1)O)NC(=C3C=CC(=O)C(=C3)F)O2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CC1=C2C(=CC(=C1)O)N/C(=C/3\C=CC(=O)C(=C3)F)/O2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 271.06447134 20 0 0 0 1 1 0 0 1 -1