54682651 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 17 8 8 8 8 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 2 2 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 11 11 13 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 21 23 23 24 22 12 16 10 38 12 13 7 8 9 25 10 12 13 26 27 14 15 11 16 17 20 18 28 19 29 21 23 30 22 31 22 32 33 34 35 24 36 24 37 39 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 6 7 8 9 25 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 9.8622 4.666 4.666 6.3981 8.1301 6.3981 5.5321 6.3981 7.2641 4.666 3.8 5.5321 7.2641 8.1301 7.2641 3.8 2.9061 8.9962 8.1301 7.2641 2.9061 8.9962 2 2 6.935 6.186 5.7875 8.1301 6.7272 2.9132 9.5331 8.1301 7.8841 7.2641 6.6441 2.9132 1.4643 4.1291 1.4643 -2.2327 -2.2327 0.7673 -2.2327 0.7673 -0.2327 -0.7327 0.7673 -0.7327 -0.2327 -0.7327 -1.7327 1.2673 -0.2327 -1.7327 -1.7327 -0.198 -0.7327 -2.2327 2.2673 -2.2673 -1.7327 -0.7119 -1.7535 0.0773 1.3499 0.6597 0.3873 -2.0427 0.422 -0.4227 -2.8527 2.2673 2.8873 2.2673 -2.8873 -0.3998 1.0773 -2.0656 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 7 7 9 9 10 11 11 14 15 16 17 18 19 21 23 12 16 8 10 12 14 15 11 16 17 18 19 21 23 22 22 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 534 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371C0783800040000000000000000000000000000000000306080000000000000814000001A02000800000D06809820320E800006008802A0D20800020800202500088801060AC80C273285331A827A20A5C01108B90788CEE0AE84000000000800000800000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-(4-chlorophenyl)-3-oxo-butyl]-4-hydroxy-chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxy-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxychromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-(4-chlorophenyl)-3-oxidanylidene-butyl]-4-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[1-(4-chlorophenyl)-3-keto-butyl]-4-hydroxy-coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DEKWZWCFHUABHE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 342.0658866 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H15ClO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 342.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(C3=CC=CC=C3OC2=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(C3=CC=CC=C3OC2=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 342.0658866 24 1 0 1 0 0 0 0 1 -1