70605194 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 50 51 52 53 8 8 8 8 8 8 8 8 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 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 24 24 24 26 27 27 28 29 31 31 31 11 14 11 15 17 27 25 52 23 29 30 53 30 10 11 32 33 12 34 35 36 13 37 38 39 40 41 16 19 21 22 17 42 18 20 23 20 43 44 25 45 26 46 28 25 26 29 47 28 30 48 31 49 50 51 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 11 1 2 9 36 3 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 50 51 52 53 8.0679 6.3359 11.598 2.8718 11.598 2 14.1961 13.3301 7.1961 6.3282 7.2 6.3243 7.1884 8.932 5.4679 9.8381 10.732 10.732 8.932 9.8381 4.6038 5.4641 11.598 3.732 3.7359 4.5961 12.4641 12.4641 2.8641 13.3301 2.8602 7.8071 7.4059 5.7172 6.1184 7.2024 6.11 5.7142 7.5005 7.7241 6.8763 9.8452 8.3963 9.8452 4.6062 5.9998 4.5937 13.001 3.4802 2.8578 2.2402 2.8742 14.7331 -1.2604 -1.2671 -1.2362 -1.2804 1.7638 0.2162 -0.7362 -2.2362 0.2363 0.7329 -0.7637 1.7329 2.2362 -0.7571 -0.7704 -1.2709 -0.7362 0.2638 0.2846 0.7984 -1.2738 0.2296 0.7638 0.2229 -0.7771 0.7262 -0.7362 0.2638 0.7196 -1.2362 1.7196 0.131 0.8197 0.8382 0.1495 -1.3837 2.3147 1.6229 1.7005 2.5483 2.772 -1.8909 0.5966 1.4184 -1.8937 0.5416 1.3462 0.5738 1.722 2.3396 1.7172 -1.9004 -1.0462 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 11 14 14 15 15 16 17 18 18 19 21 22 23 24 24 27 17 27 9 16 19 21 22 17 18 20 23 20 25 26 28 25 26 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 702 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C00000000000000000000000000000000000000306080000000000000814000001A00000800000C04B09803320E800006008802A0D208020208002420000888014608C81D273686351EA27960A5E0150FB98788ECACCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[1-(4-acetyl-3-hydroxy-phenoxy)pentoxy]-4-oxo-chromene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[1-(4-acetyl-3-hydroxyphenoxy)pentoxy]-4-oxo-1-benzopyran-2-carboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[1-(4-acetyl-3-hydroxyphenoxy)pentoxy]-4-oxochromene-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[1-(4-acetyl-3-hydroxyphenoxy)pentoxy]-4-oxochromene-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[1-(4-ethanoyl-3-oxidanyl-phenoxy)pentoxy]-4-oxidanylidene-chromene-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[1-(4-acetyl-3-hydroxy-phenoxy)pentoxy]-4-keto-chromene-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H22O8/c1-3-4-5-22(29-14-6-8-16(13(2)24)18(25)10-14)30-15-7-9-17-19(26)12-21(23(27)28)31-20(17)11-15/h6-12,22,25H,3-5H2,1-2H3,(H,27,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WJDUANANICALEJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.13146766 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H22O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(OC1=CC(=C(C=C1)C(=O)C)O)OC2=CC3=C(C=C2)C(=O)C=C(O3)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(OC1=CC(=C(C=C1)C(=O)C)O)OC2=CC3=C(C=C2)C(=O)C=C(O3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.13146766 31 1 0 1 0 0 0 0 1 -1