C135H125ClFN3O24S — CID 162175949
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-(3-benzoylphenyl)propanoic acid;2-(6-chloro-9H-carbazol-2-yl)propanoic acid;3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid;2-(4-phenoxyphenyl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid (PubChem CID 162175949) has the molecular formula C135H125ClFN3O24S and a molecular weight of 2260.00 g/mol. Its IUPAC name is 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-(3-benzoylphenyl)propanoic acid;2-(6-chloro-9H-carbazol-2-yl)propanoic acid;3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid;2-(4-phenoxyphenyl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid.
| Compound Name | 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-(3-benzoylphenyl)propanoic acid;2-(6-chloro-9H-carbazol-2-yl)propanoic acid;3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid;2-(4-phenoxyphenyl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid |
|---|---|
| PubChem CID | 162175949 |
| Molecular Formula | C135H125ClFN3O24S |
| Molecular Weight | 2260.00 g/mol |
| Exact Mass | 2257.80 |
| IUPAC Name | 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;2-(3-benzoylphenyl)propanoic acid;2-(6-chloro-9H-carbazol-2-yl)propanoic acid;3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid;2-(4-phenoxyphenyl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid |
| SMILES | CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1.CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1.CC(C(=O)O)c1ccc(Oc2ccccc2)cc1.CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.CC(C)Cc1ccc(C(C)C(=O)O)cc1.COc1ccc2cc(C(C)C(=O)O)ccc2c1.O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1.O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O |
| InChI | InChI=1S/C18H15NO3.C16H14O3.C15H12ClNO2.C15H13FO2.C15H13NO3.C15H14O3.C14H12O3S.C14H14O3.C13H18O2/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14;1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9;1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;1-11(15(16)17)12-7-9-14(10-8-12)18-13-5-3-2-4-6-13;1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12;1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h1-10H,11-12H2,(H,20,21);2-11H,1H3,(H,18,19);2-8,17H,1H3,(H,18,19);2-10H,1H3,(H,17,18);1-7,11H,8-9H2,(H,18,19);2-11H,1H3,(H,16,17);2-9H,1H3,(H,16,17);3-9H,1-2H3,(H,15,16);4-7,9-10H,8H2,1-3H3,(H,14,15) |
| InChIKey | ZOKABLXEBCZTCW-UHFFFAOYSA-N |
| XLogP | 30.21 |
| TPSA | 452.12 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 165 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2260.00 |
| LogP ≤ 5 | 30.21 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 18 |