44202190 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 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 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 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 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 5 40 17 19 20 23 28 29 6 7 11 8 30 31 9 32 33 10 34 35 10 36 37 38 39 12 13 14 16 15 41 17 20 18 42 18 43 21 22 22 24 25 44 26 27 26 45 27 46 47 48 49 50 51 52 53 54 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 3 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 3.4928 8.755 8.755 13.0851 3.4966 4 2.4967 3.5033 2 2.5033 4.3607 5.2248 6.0889 6.995 7.8889 6.0889 7.8889 6.995 9.621 8.755 10.487 9.621 12.2191 11.353 10.487 12.2191 11.353 13.9511 13.0851 4.4734 4.4765 1.9132 2.602 4.0868 3.398 1.5266 1.5235 2.6134 1.9216 2.9547 7.0022 5.5532 7.0022 10.1579 11.353 9.9501 12.756 11.353 14.2611 14.488 13.6411 12.4651 13.0851 13.7051 0.8975 -1.1334 1.8666 -2.6334 1.8975 2.7616 1.9013 3.6295 2.7693 3.6334 1.3941 0.8908 0.3875 0.9013 0.3666 -0.6542 -0.6334 -1.168 -0.6334 0.8666 -1.1334 0.3666 -2.1334 -0.6334 -2.1334 -1.1334 -2.6334 -2.1334 -3.6334 2.3612 3.1582 1.6915 1.2903 3.8393 4.2405 3.1696 2.3726 4.2435 3.8476 0.5895 1.5213 -0.9662 -1.788 0.6766 -0.0134 -2.4434 -0.8234 -3.2534 -2.6703 -1.8234 -1.5964 -3.6334 -4.2534 -3.6334 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 13 13 14 15 15 16 17 19 20 21 21 23 23 24 25 17 19 14 16 15 17 20 18 18 22 22 24 25 26 27 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 698 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A30000000000000000000000000000000000000003060C1000000000000814000001E00000800000C4C81980432C683000600C812A45240088208002522000888010E6CC80C2636C4B59B867968E4E01148E98798D8E38E28000200000800005000040000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(dimethylamino)phenyl]-6-[2-(1-hydroxycyclohexyl)ethynyl]chromen-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(dimethylamino)phenyl]-6-[2-(1-hydroxycyclohexyl)ethynyl]-1-benzopyran-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(dimethylamino)phenyl]-6-[2-(1-hydroxycyclohexyl)ethynyl]chromen-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(dimethylamino)phenyl]-6-[2-(1-hydroxycyclohexyl)ethynyl]chromen-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(dimethylamino)phenyl]-6-[2-(1-oxidanylcyclohexyl)ethynyl]chromen-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(dimethylamino)phenyl]-6-[2-(1-hydroxycyclohexyl)ethynyl]chromone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H25NO3/c1-26(2)20-9-7-19(8-10-20)24-17-22(27)21-16-18(6-11-23(21)29-24)12-15-25(28)13-4-3-5-14-25/h6-11,16-17,28H,3-5,13-14H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NGSJEMXPVFIVJG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.18344366 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H25NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)C#CC4(CCCCC4)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)C#CC4(CCCCC4)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.18344366 29 0 0 0 0 0 0 0 1 -1