70867475 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 8 8 8 8 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 5 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 13 13 13 13 14 14 15 16 16 17 17 17 18 18 18 20 20 20 21 21 21 8 9 12 14 19 20 19 7 9 22 23 7 8 10 16 11 24 25 15 26 12 27 15 14 17 28 29 30 31 32 19 33 18 34 35 36 37 38 21 39 40 41 42 43 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 6 16 19 33 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 39 40 41 42 43 8.9942 5.4641 9.8602 10.7263 9.8602 8.1282 8.9942 8.1282 9.8602 7.2342 7.2342 6.3282 3.732 4.5961 6.3282 8.9942 2.8641 2 9.8602 10.7263 10.7263 10.4708 10.0723 10.0723 10.4708 7.2414 7.2414 3.3353 4.1324 4.9928 4.1958 5.7924 8.4573 3.2608 2.4637 1.6879 1.4643 2.3121 10.9383 11.3368 11.3463 10.7263 10.1063 -2.9812 -3.0054 1.5188 0.0188 -1.4812 -1.4812 -0.9812 -2.4812 -2.4812 -0.9466 -3.0159 -2.5021 -3.0121 -2.5087 -1.4604 0.0188 -2.5154 -3.0188 0.5188 2.0188 3.0188 -1.5889 -0.8986 -3.0639 -2.3736 -0.3266 -3.6359 -3.4886 -3.4855 -2.0323 -2.0353 -1.1484 0.3288 -2.0389 -2.042 -2.483 -3.3308 -3.5545 1.4361 2.1264 3.0188 3.6388 3.0188 8 8 8 8 8 8 6 6 8 10 11 12 8 10 11 15 12 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 364 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000344000000000000000910000001A00000000000C04A09802320E80000400880220D208000208002020000888000608C80C272284311A823820A5C01508A90780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (2E)-2-(7-butoxychroman-4-ylidene)acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E)-2-(7-butoxy-3,4-dihydro-2H-1-benzopyran-4-ylidene)acetic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (2<I>E</I>)-2-(7-butoxy-2,3-dihydrochromen-4-ylidene)acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (2E)-2-(7-butoxy-2,3-dihydrochromen-4-ylidene)acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (2E)-2-(7-butoxy-2,3-dihydrochromen-4-ylidene)ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E)-2-(7-butoxychroman-4-ylidene)acetic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H22O4/c1-3-5-9-20-14-6-7-15-13(11-17(18)19-4-2)8-10-21-16(15)12-14/h6-7,11-12H,3-5,8-10H2,1-2H3/b13-11+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NXFRZVHHVJGECA-ACCUITESSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.15180918 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H22O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC1=CC2=C(C=C1)C(=CC(=O)OCC)CCO2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC1=CC2=C(C=C1)/C(=C/C(=O)OCC)/CCO2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 44.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.15180918 21 0 0 0 1 1 0 0 1 -1