C185H190N4O49 — CID 160897252
(4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propanoyloxyphenyl) 2,4,5-trimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate (PubChem CID 160897252) has the molecular formula C185H190N4O49 and a molecular weight of 3253.53 g/mol. Its IUPAC name is (4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propanoyloxyphenyl) 2,4,5-trimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate.
| Compound Name | (4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propanoyloxyphenyl) 2,4,5-trimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate |
|---|---|
| PubChem CID | 160897252 |
| Molecular Formula | C185H190N4O49 |
| Molecular Weight | 3253.53 g/mol |
| Exact Mass | 3251.25 |
| IUPAC Name | (4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propanoyloxyphenyl) 2,4,5-trimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate |
| SMILES | C#Cc1ccc(OC(=O)c2cc(OC)c(OC)cc2OC)cc1.CCC(=O)Oc1ccc(OC(=O)c2cc(OC)c(OC)cc2OC)cc1.CCC(=O)Oc1ccc(OC(=O)c2ccc(OC)cc2OC)cc1.CCCCCCOc1ccc(C(=O)Oc2ccc(OC)cc2)cc1.CCCCOc1ccc(OC(=O)c2ccc(OCCC)cc2)cc1.CCCOc1cc(OC)c(C(=O)Oc2ccc(C#N)cc2)cc1OC.CCCOc1ccc(C(=O)Oc2ccc(OC(C)C)cc2)cc1.CCOc1cc(OC)c(C(=O)Oc2ccc(C#N)cc2)cc1OC.COc1cc(OC)c(C(=O)Oc2ccc(C#N)cc2)cc1C.COc1cc(OC)c(C(=O)Oc2cccc(C#N)c2)cc1OC |
| InChI | InChI=1S/2C20H24O4.C19H19NO5.C19H20O7.C19H22O4.C18H17NO5.C18H18O6.C18H16O5.C17H15NO5.C17H15NO4/c1-3-4-5-6-15-23-18-9-7-16(8-10-18)20(21)24-19-13-11-17(22-2)12-14-19;1-3-5-15-23-18-10-12-19(13-11-18)24-20(21)16-6-8-17(9-7-16)22-14-4-2;1-4-9-24-18-11-16(22-2)15(10-17(18)23-3)19(21)25-14-7-5-13(12-20)6-8-14;1-5-18(20)25-12-6-8-13(9-7-12)26-19(21)14-10-16(23-3)17(24-4)11-15(14)22-2;1-4-13-21-16-7-5-15(6-8-16)19(20)23-18-11-9-17(10-12-18)22-14(2)3;1-4-23-17-10-15(21-2)14(9-16(17)22-3)18(20)24-13-7-5-12(11-19)6-8-13;1-4-17(19)23-12-5-7-13(8-6-12)24-18(20)15-10-9-14(21-2)11-16(15)22-3;1-5-12-6-8-13(9-7-12)23-18(19)14-10-16(21-3)17(22-4)11-15(14)20-2;1-20-14-9-16(22-3)15(21-2)8-13(14)17(19)23-12-6-4-5-11(7-12)10-18;1-11-8-14(16(21-3)9-15(11)20-2)17(19)22-13-6-4-12(10-18)5-7-13/h7-14H,3-6,15H2,1-2H3;6-13H,3-5,14-15H2,1-2H3;5-8,10-11H,4,9H2,1-3H3;6-11H,5H2,1-4H3;5-12,14H,4,13H2,1-3H3;5-10H,4H2,1-3H3;5-11H,4H2,1-3H3;1,6-11H,2-4H3;4-9H,1-3H3;4-9H,1-3H3 |
| InChIKey | SPAPHWIPGXPBCR-UHFFFAOYSA-N |
| XLogP | 36.31 |
| TPSA | 641.51 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 65 |
| Heavy Atoms | 238 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3253.53 |
| LogP ≤ 5 | 36.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 53 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|