C138H124ClF2N5O21 — CID 91525004
1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one;1-[3-fluoro-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]pentane-1,4-dione;4-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]pent-4-enoic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-propyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one (PubChem CID 91525004) has the molecular formula C138H124ClF2N5O21 and a molecular weight of 2261.97 g/mol. Its IUPAC name is 1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one;1-[3-fluoro-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]pentane-1,4-dione;4-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]pent-4-enoic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-propyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one.
| Compound Name | 1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one;1-[3-fluoro-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]pentane-1,4-dione;4-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]pent-4-enoic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-propyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one |
|---|---|
| PubChem CID | 91525004 |
| Molecular Formula | C138H124ClF2N5O21 |
| Molecular Weight | 2261.97 g/mol |
| Exact Mass | 2259.84 |
| IUPAC Name | 1-[2-chloro-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one;1-[3-fluoro-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]pentane-1,4-dione;4-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]pent-4-enoic acid;2-[2-methyl-6-[[4-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]acetic acid;3-[2-propyl-6-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]butan-2-one |
| SMILES | C=C(CCC(=O)O)c1ccc(OCc2ccc(OCc3ccc4ccccc4n3)cc2)c(F)c1.CC(=O)CCC(=O)c1ccc(OCc2cccc(OCc3ccc4ccccc4n3)c2)c(F)c1.CC(=O)COc1c(Cl)cccc1COc1cccc(OCc2ccc3ccccc3n2)c1.CCCc1cccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c1OC(C)C(C)=O.Cc1cccc(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1OCC(=O)O |
| InChI | InChI=1S/C30H31NO4.2C28H24FNO4.C26H22ClNO4.C26H23NO5/c1-4-9-24-11-7-12-25(30(24)35-22(3)21(2)32)19-33-27-13-8-14-28(18-27)34-20-26-17-16-23-10-5-6-15-29(23)31-26;1-19(31)9-13-27(32)22-11-14-28(25(29)16-22)34-17-20-5-4-7-24(15-20)33-18-23-12-10-21-6-2-3-8-26(21)30-23;1-19(6-15-28(31)32)22-10-14-27(25(29)16-22)34-17-20-7-12-24(13-8-20)33-18-23-11-9-21-4-2-3-5-26(21)30-23;1-18(29)15-32-26-20(7-4-10-24(26)27)16-30-22-8-5-9-23(14-22)31-17-21-13-12-19-6-2-3-11-25(19)28-21;1-18-5-4-7-20(26(18)32-17-25(28)29)15-30-22-11-13-23(14-12-22)31-16-21-10-9-19-6-2-3-8-24(19)27-21/h5-8,10-18,22H,4,9,19-20H2,1-3H3;2-8,10-12,14-16H,9,13,17-18H2,1H3;2-5,7-14,16H,1,6,15,17-18H2,(H,31,32);2-14H,15-17H2,1H3;2-14H,15-17H2,1H3,(H,28,29) |
| InChIKey | WGMVORJPHQCWDY-UHFFFAOYSA-N |
| XLogP | 30.37 |
| TPSA | 327.32 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 49 |
| Heavy Atoms | 167 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2261.97 |
| LogP ≤ 5 | 30.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 24 |