C141H91N5O24S2 — CID 161342797
3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one (PubChem CID 161342797) has the molecular formula C141H91N5O24S2 and a molecular weight of 2303.42 g/mol. Its IUPAC name is 3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one.
| Compound Name | 3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one |
|---|---|
| PubChem CID | 161342797 |
| Molecular Formula | C141H91N5O24S2 |
| Molecular Weight | 2303.42 g/mol |
| Exact Mass | 2301.55 |
| IUPAC Name | 3-acetylchromen-2-one;3-(1H-benzimidazol-2-yl)chromen-2-one;3-benzo[e][1,3]benzothiazol-2-ylchromen-2-one;benzo[f]chromen-3-one;3-benzoylchromen-2-one;6-hydroxy-1-methylbenzo[f]chromen-3-one;3-(6-methyl-1,3-benzothiazol-2-yl)chromen-2-one;(2-oxochromen-3-yl) propanoate;3-(5-phenyl-1,3-benzoxazol-2-yl)chromen-2-one |
| SMILES | CC(=O)c1cc2ccccc2oc1=O.CCC(=O)Oc1cc2ccccc2oc1=O.Cc1cc(=O)oc2cc(O)c3ccccc3c12.Cc1ccc2nc(-c3cc4ccccc4oc3=O)sc2c1.O=C(c1ccccc1)c1cc2ccccc2oc1=O.O=c1ccc2c(ccc3ccccc32)o1.O=c1oc2ccccc2cc1-c1nc2c(ccc3ccccc32)s1.O=c1oc2ccccc2cc1-c1nc2cc(-c3ccccc3)ccc2o1.O=c1oc2ccccc2cc1-c1nc2ccccc2[nH]1 |
| InChI | InChI=1S/C22H13NO3.C20H11NO2S.C17H11NO2S.C16H10N2O2.C16H10O3.C14H10O3.C13H8O2.C12H10O4.C11H8O3/c24-22-17(12-16-8-4-5-9-19(16)26-22)21-23-18-13-15(10-11-20(18)25-21)14-6-2-1-3-7-14;22-20-15(11-13-6-2-4-8-16(13)23-20)19-21-18-14-7-3-1-5-12(14)9-10-17(18)24-19;1-10-6-7-13-15(8-10)21-16(18-13)12-9-11-4-2-3-5-14(11)20-17(12)19;19-16-11(9-10-5-1-4-8-14(10)20-16)15-17-12-6-2-3-7-13(12)18-15;17-15(11-6-2-1-3-7-11)13-10-12-8-4-5-9-14(12)19-16(13)18;1-8-6-13(16)17-12-7-11(15)9-4-2-3-5-10(9)14(8)12;14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13;1-2-11(13)15-10-7-8-5-3-4-6-9(8)16-12(10)14;1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h1-13H;1-11H;2-9H,1H3;1-9H,(H,17,18);1-10H;2-7,15H,1H3;1-8H;3-7H,2H2,1H3;2-6H,1H3 |
| InChIKey | VMWXVGSOJHNGRP-UHFFFAOYSA-N |
| XLogP | 31.24 |
| TPSA | 433.05 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 172 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2303.42 |
| LogP ≤ 5 | 31.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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