5775993 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 8 8 8 8 8 7 7 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 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 12 12 13 13 15 15 16 16 17 18 19 20 20 20 21 21 22 22 23 24 24 24 15 20 10 19 23 11 14 8 10 11 11 14 27 12 13 10 14 16 17 25 18 26 17 18 19 28 29 30 21 24 31 32 22 33 23 34 35 36 37 38 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 9 10 14 16 19 28 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 35 36 37 38 6.1808 4.4487 3.4782 7.9128 6.1808 6.1808 7.0468 6.1808 5.3147 5.3147 7.0468 5.3147 7.0468 6.1808 6.1808 4.4487 5.3147 7.0468 3.5827 7.0468 2.6691 2 2.5 7.0468 4.7778 7.5837 7.5837 4.4487 4.7778 7.5837 7.6574 7.2588 2.5402 1.3834 2.2478 6.4268 7.0468 7.6668 -2.75 1.25 1.7555 1.25 4.25 1.25 2.75 0.25 2.75 1.75 1.75 -0.25 -0.25 3.25 -1.75 3.25 -1.25 -1.25 2.75 -3.25 3.1567 2.4136 1.5476 -4.25 0.06 0.06 3.06 3.87 -1.56 -1.56 -3.3577 -2.6674 3.7632 2.4784 0.9812 -4.25 -4.87 -4.25 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 12 13 15 15 19 21 22 19 23 12 13 17 18 17 18 21 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 551 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B38000000000000000000000000000001200000003C400000000000000001C000001E00100000000C0CA1900233C683C004408802AD52D000820800252200088801066CC88C263ACCF59B863928ECC533C8E9A7B840000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-1-(4-ethoxyphenyl)-5-(2-furylmethylene)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-1-(4-ethoxyphenyl)-5-(2-furanylmethylidene)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>Z</I>)-1-(4-ethoxyphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-1-(4-ethoxyphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-1-(4-ethoxyphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-(2-furfurylidene)-1-p-phenetyl-barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H14N2O5/c1-2-23-12-7-5-11(6-8-12)19-16(21)14(15(20)18-17(19)22)10-13-4-3-9-24-13/h3-10H,2H2,1H3,(H,18,20,22)/b14-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DCUHDHUBJICJRS-UVTDQMKNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.09027155 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H14N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=CO3)C(=O)NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC=CO3)/C(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.09027155 24 0 0 0 1 1 0 0 1 -1