54707106 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 8 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 10 10 11 11 11 12 12 13 13 14 14 15 16 17 19 19 20 20 21 22 22 23 24 24 24 25 25 25 8 18 9 42 17 18 10 24 25 8 9 14 9 17 18 19 12 13 15 16 20 15 26 16 27 22 28 29 30 21 23 31 21 32 33 23 34 35 36 37 38 39 40 41 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 20 11 32 21 33 17 2 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 4.666 4.666 6.3981 6.3981 11.5942 3.8 5.5321 3.8 4.666 10.7282 8.9962 10.7282 9.8622 2.9061 9.8622 8.9962 6.3981 5.5321 2.9061 8.1301 7.2641 2 2 12.4603 11.5942 11.2651 9.8622 2.9132 9.8622 8.4592 2.9132 8.1301 7.2641 1.4643 1.4643 12.7703 12.9972 12.1503 10.9742 11.5942 12.2142 4.1291 -1.155 1.845 1.845 -1.155 -1.155 0.345 0.345 -0.655 0.845 -0.655 0.345 0.345 -1.155 0.8797 0.845 -0.655 0.845 -0.655 -1.1897 0.845 0.345 0.3658 -0.6758 -0.655 -2.155 0.655 -1.775 1.4996 1.465 -0.965 -1.8096 1.465 -0.275 0.6779 -0.9879 -1.1919 -0.345 -0.1181 -2.155 -2.775 -2.155 2.155 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 6 7 7 8 10 10 11 11 12 13 14 19 22 8 18 8 9 14 9 18 19 12 13 15 16 15 16 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 585 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371E07A3800000000000000000000000000000000000000306080000000000000814000001E00000800000C0C81980432CE830006008802A4D248008208002122000888010E6CC80C2736CCB19B867A28E5E01148F98790C0200E08000000000800001000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxy-chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(E)-3-[4-(dimethylamino)phenyl]-1-oxoprop-2-enyl]-4-hydroxy-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(<I>E</I>)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-oxidanyl-chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(E)-3-[4-(dimethylamino)phenyl]acryloyl]-4-hydroxy-coumarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H17NO4/c1-21(2)14-10-7-13(8-11-14)9-12-16(22)18-19(23)15-5-3-4-6-17(15)25-20(18)24/h3-12,23H,1-2H3/b12-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RGEZPZWWPVZCIT-FMIVXFBMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 335.11575802 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H17NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 335.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C=CC(=O)C2=C(C3=CC=CC=C3OC2=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)/C=C/C(=O)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 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 335.11575802 25 0 0 0 1 1 0 0 1 -1