54712872 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 8 8 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 9 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 8 40 10 7 10 16 6 8 10 7 8 11 9 20 21 12 13 22 23 15 17 14 24 18 25 26 15 19 27 28 29 30 31 32 33 34 35 36 37 38 39 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 5.5301 7.2622 5.5301 6.3961 4.6641 7.2622 4.6641 5.5301 8.1282 6.3961 3.7702 3.7702 8.9942 2.8641 2.8641 5.5301 3.7817 9.8602 2 7.6607 6.8636 7.7297 8.5267 3.7773 9.3928 8.5957 2.3284 4.9101 5.5301 6.1501 4.4017 3.7889 3.1618 9.5502 10.3972 10.1703 1.6879 1.4643 2.3121 6.0671 1.845 -1.155 -1.155 0.345 0.345 0.845 -0.655 0.845 0.345 -0.655 0.8797 -1.1897 0.845 -0.6758 0.3658 -2.155 1.8796 0.345 -1.1792 1.32 1.32 -0.1299 -0.1299 -1.8096 1.32 1.32 0.6779 -2.155 -2.775 -2.155 1.8724 2.4996 1.8868 -0.1919 0.035 0.8819 -0.6434 -1.4912 -1.7149 2.155 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 5 7 11 12 14 7 10 8 10 7 8 11 12 15 14 15 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 388 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3000000000000000000000000000000000000000304000000000000000810000001E00000800000C0C81980432C083000200880225525000820000212200008801086CC8082632C0919184700866C601C8D90798C8F00EC0000240001200008000048000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-4-hydroxy-1,5,7-trimethyl-quinolin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-4-hydroxy-1,5,7-trimethyl-2-quinolinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-4-hydroxy-1,5,7-trimethylquinolin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-4-hydroxy-1,5,7-trimethylquinolin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-1,5,7-trimethyl-4-oxidanyl-quinolin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-4-hydroxy-1,5,7-trimethyl-carbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H21NO2/c1-5-6-7-12-15(18)14-11(3)8-10(2)9-13(14)17(4)16(12)19/h8-9,18H,5-7H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BXZQLXCOUKZZGB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.157228913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H21NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=C(C2=C(C=C(C=C2N(C1=O)C)C)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=C(C2=C(C=C(C=C2N(C1=O)C)C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.157228913 19 0 0 0 0 0 0 0 1 -1