5751386 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 8 8 8 8 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 12 12 13 13 13 14 14 15 16 16 17 18 19 19 19 20 20 21 22 22 23 23 24 25 25 26 27 27 28 29 29 29 8 9 18 26 29 24 7 9 30 17 22 42 8 11 14 12 11 13 15 31 16 18 19 32 33 15 34 35 17 36 20 21 37 38 39 21 40 41 23 43 24 25 26 27 44 28 28 45 46 47 48 49 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 9 1 5 12 16 18 1 1 22 6 43 23 25 24 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 6.4103 7.9939 13.9939 12.9939 6.4103 9.9939 5.4641 5.4641 6.9939 3.732 4.5981 7.9939 2.866 4.5981 3.732 8.4939 9.4939 8.4939 2 9.9939 9.4939 10.9939 11.4939 12.4939 10.9939 12.9939 11.4939 12.4939 14.4939 6.6029 4.5981 3.2646 2.4675 4.5981 3.1951 8.1839 1.69 1.4631 2.31 10.6139 9.8039 9.6839 11.3039 10.3739 11.1839 12.8039 13.957 14.8039 15.0309 0.4943 3.0311 -2.1651 -0.433 2.1038 -0.433 1.799 0.799 1.299 1.799 2.299 1.299 2.299 0.299 0.799 0.433 0.433 2.1651 1.799 1.299 2.1651 -0.433 -1.299 -1.299 -2.1651 -2.1651 -3.0311 -3.0311 -3.0311 2.6931 2.919 2.774 2.774 -0.321 0.489 -0.1039 2.336 1.489 1.2621 1.299 2.702 -0.9699 0.1039 -2.1651 -3.568 -3.568 -3.3411 -3.568 -2.7211 8 8 8 8 8 8 7 7 8 10 10 14 8 11 14 11 15 15 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 904 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800000000000000000000000000000160000000304080000000000058010000001E00100000000C0CC1980632C682C004008802A45640028208002122000888814F6CC90E2622C4B19F8D302864D01158E9C790C0800E20000040000010004000008000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-oxo-cyclohexa-1,5-dien-1-yl]amino]methylene]-2-methoxy-cyclohexa-2,4-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-oxo-1-cyclohexa-1,5-dienyl]amino]methylidene]-2-methoxy-1-cyclohexa-2,4-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>E</I>)-6-[[[(3<I>E</I>)-3-(5-ethyl-3<I>H</I>-1,3-benzoxazol-2-ylidene)-4-oxocyclohexa-1,5-dien-1-yl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-oxocyclohexa-1,5-dien-1-yl]amino]methylidene]-2-methoxycyclohexa-2,4-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-oxidanylidene-cyclohexa-1,5-dien-1-yl]amino]methylidene]-2-methoxy-cyclohexa-2,4-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6E)-6-[[[(3E)-3-(5-ethyl-3H-1,3-benzoxazol-2-ylidene)-4-keto-cyclohexa-1,5-dien-1-yl]amino]methylene]-2-methoxy-cyclohexa-2,4-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H20N2O4/c1-3-14-7-10-20-18(11-14)25-23(29-20)17-12-16(8-9-19(17)26)24-13-15-5-4-6-21(28-2)22(15)27/h4-13,24-25H,3H2,1-2H3/b15-13+,23-17+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VWWIZWZCXNZMNC-LRXQLKOGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.14230712 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H20N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC2=C(C=C1)OC(=C3C=C(C=CC3=O)NC=C4C=CC=C(C4=O)OC)N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC2=C(C=C1)O/C(=C/3\C=C(C=CC3=O)N/C=C/4\C=CC=C(C4=O)OC)/N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.14230712 29 0 0 0 2 2 0 0 1 -1