71536950 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 4 11 15 20 20 5 6 21 7 22 23 8 24 25 9 26 27 10 28 29 12 30 31 32 33 34 13 14 35 36 37 15 38 17 39 16 17 18 40 19 41 20 42 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 4 1 5 6 21 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 6.3301 9.8222 11.5923 5.4641 4.5981 5.4641 3.732 4.5981 2.866 4.5981 7.1962 2 8.0622 7.1962 8.9282 8.9282 8.0622 9.8222 10.7282 10.7282 5.4641 4.1996 4.9966 6.0747 5.6762 4.1306 3.3335 3.9875 4.386 2.4675 3.2646 5.2181 4.5981 3.9781 2.31 1.4631 1.69 8.0622 6.6592 8.0622 9.815 11.2639 -1.4827 -1.5173 -1.5068 -0.9827 -1.4827 0.0173 -0.9827 0.5173 -1.4827 1.5173 -0.9827 -0.9827 -1.4827 0.0173 -0.9827 0.0173 0.5173 0.552 0.0381 -1.0035 -1.6027 -1.9576 -1.9576 -0.0903 0.5999 -0.5077 -0.5077 0.625 -0.0653 -1.9576 -1.9576 1.5173 2.1373 1.5173 -0.4457 -0.6727 -1.5196 -2.1027 0.3273 1.1373 1.172 0.3502 8 8 3 8 8 8 8 8 8 8 8 8 2 2 4 11 11 13 14 15 16 16 18 19 15 20 6 13 14 15 17 16 17 18 19 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 337 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371E0783000000000000000000000000000000000000000304000000000000000810000001A00000000000C14A09802320E80000400880220D208000208002020000888000608C80C272284311A823A20A5C01508A98780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(1-propylpentoxy)chromen-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-octan-4-yloxy-1-benzopyran-2-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-octan-4-yloxychromen-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-octan-4-yloxychromen-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-octan-4-yloxychromen-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(1-propylpentoxy)coumarin InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H22O3/c1-3-5-7-14(6-4-2)19-15-10-8-13-9-11-17(18)20-16(13)12-15/h8-12,14H,3-7H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SKQYKKYIYHRXIE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.15689456 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H22O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.35 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CCC)OC1=CC2=C(C=C1)C=CC(=O)O2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CCC)OC1=CC2=C(C=C1)C=CC(=O)O2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.15689456 20 1 0 1 0 0 0 0 1 -1