663437 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 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 8 8 7 7 6 6 6 6 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 1 1 1 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 29 29 30 31 31 31 9 15 17 23 16 19 28 31 32 10 11 16 32 53 54 11 12 33 13 18 34 35 36 14 37 38 17 19 15 39 40 41 42 17 21 22 20 23 26 24 43 25 44 27 28 45 28 46 29 47 30 48 30 49 50 32 51 52 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 9 1 11 12 33 3 1 10 7 13 18 34 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 43 44 45 46 47 48 49 50 51 52 53 54 8.1552 4.666 6.7889 4.666 7.7209 8.3422 7.0619 9.9886 8.5619 6.4783 8.0619 9.5564 5.5321 9.7643 8.8983 6.4783 5.5321 6.7889 4.666 3.8 6.1211 7.7674 3.8 6.4318 8.0781 2.9061 2.9061 7.4103 2 2 8.6994 9.0101 7.9427 7.0908 8.6445 7.9542 10.173 9.5564 10.0165 10.354 8.4376 9.2627 5.5144 8.1815 6.0177 8.6848 2.9132 2.9132 1.4643 1.4643 8.72 9.3132 10.1812 10.4027 -3.8348 -3.0552 -3.8104 -0.0552 2.5516 4.4527 -2.0552 3.9146 -2.9212 -1.2505 -2.0552 -3.0258 -1.5552 -4.0039 -4.5039 -2.8599 -2.5552 -0.2999 -1.0552 -1.5552 0.4444 -0.0937 -2.5552 1.3949 0.8568 -1.0205 -3.0899 1.6011 -1.5344 -2.576 2.7578 3.7084 -2.9537 -1.1543 -1.8431 -1.4446 -2.9609 -2.4058 -4.5703 -3.8123 -4.9188 -5.0055 0.3165 -0.5552 1.8564 0.9847 -0.4006 -3.7098 -1.2223 -2.8881 2.1382 2.6705 4.5039 3.4531 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 10 13 13 18 18 19 20 20 21 22 23 24 25 26 27 29 17 23 11 18 17 19 21 22 20 23 26 24 25 27 28 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 802 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800000000000000000000000000000122000000306080000000000058814000001E00100000000C3CE198063006834004008802A15210028208002420000888014E0CC80E263E84B51F873968E4F61198A98798D8E38E20000000000800004000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[3,9-dioxo-2-(tetrahydrofuran-2-ylmethyl)-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[3,9-dioxo-2-(2-oxolanylmethyl)-1H-[1]benzopyrano[2,3-c]pyrrol-1-yl]phenoxy]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[3,9-dioxo-2-(oxolan-2-ylmethyl)-1<I>H</I>-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[3,9-dioxo-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[3,9-bis(oxidanylidene)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[3,9-diketo-2-(tetrahydrofurfuryl)-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H22N2O6/c25-19(27)13-31-15-9-7-14(8-10-15)21-20-22(28)17-5-1-2-6-18(17)32-23(20)24(29)26(21)12-16-4-3-11-30-16/h1-2,5-10,16,21H,3-4,11-13H2,(H2,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RGFIBOJJHMMWEH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.14778643 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H22N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(OC1)CN2C(C3=C(C2=O)OC4=CC=CC=C4C3=O)C5=CC=C(C=C5)OCC(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(OC1)CN2C(C3=C(C2=O)OC4=CC=CC=C4C3=O)C5=CC=C(C=C5)OCC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.14778643 32 2 0 2 0 0 0 0 1 -1