C279H320N14O16 — CID 157061003
1-butoxy-4-[(E)-prop-1-enyl]benzene;1-butoxy-4-propylbenzene;ethylbenzene;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trimethoxybenzene;5-(2-methoxyethoxy)-3-methyl-1H-indole;1-(2-methoxyethyl)-4-methylpiperidine;9-methylacridine;9-methylanthracene;3-methyl-2H-indazole;3-methyl-1H-indole;4-methyl-1H-indole;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;9-methylphenanthrene;4-(4-methyl-6-phenyl-2-pyridinyl)morpholine;3-methyl-1H-quinolin-4-one;1-phenylprop-1-enylbenzene;1-propylnaphthalene;2-propylnaphthalene (PubChem CID 157061003) has the molecular formula C279H320N14O16 and a molecular weight of 4125.71 g/mol. Its IUPAC name is 1-butoxy-4-[(E)-prop-1-enyl]benzene;1-butoxy-4-propylbenzene;ethylbenzene;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trimethoxybenzene;5-(2-methoxyethoxy)-3-methyl-1H-indole;1-(2-methoxyethyl)-4-methylpiperidine;9-methylacridine;9-methylanthracene;3-methyl-2H-indazole;3-methyl-1H-indole;4-methyl-1H-indole;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;9-methylphenanthrene;4-(4-methyl-6-phenyl-2-pyridinyl)morpholine;3-methyl-1H-quinolin-4-one;1-phenylprop-1-enylbenzene;1-propylnaphthalene;2-propylnaphthalene.
| Compound Name | 1-butoxy-4-[(E)-prop-1-enyl]benzene;1-butoxy-4-propylbenzene;ethylbenzene;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trimethoxybenzene;5-(2-methoxyethoxy)-3-methyl-1H-indole;1-(2-methoxyethyl)-4-methylpiperidine;9-methylacridine;9-methylanthracene;3-methyl-2H-indazole;3-methyl-1H-indole;4-methyl-1H-indole;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;9-methylphenanthrene;4-(4-methyl-6-phenyl-2-pyridinyl)morpholine;3-methyl-1H-quinolin-4-one;1-phenylprop-1-enylbenzene;1-propylnaphthalene;2-propylnaphthalene |
|---|---|
| PubChem CID | 157061003 |
| Molecular Formula | C279H320N14O16 |
| Molecular Weight | 4125.71 g/mol |
| Exact Mass | 4122.47 |
| IUPAC Name | 1-butoxy-4-[(E)-prop-1-enyl]benzene;1-butoxy-4-propylbenzene;ethylbenzene;1-ethyl-4-(2-methoxyethoxy)benzene;1-ethyl-4-methylbenzene;4-ethylphenol;1-ethyl-2-phenoxybenzene;5-ethyl-1,2,3-trimethoxybenzene;5-(2-methoxyethoxy)-3-methyl-1H-indole;1-(2-methoxyethyl)-4-methylpiperidine;9-methylacridine;9-methylanthracene;3-methyl-2H-indazole;3-methyl-1H-indole;4-methyl-1H-indole;4-[4-methyl-6-(3-methylphenyl)-2-pyridinyl]morpholine;4-[4-methyl-6-(4-methylphenyl)-2-pyridinyl]morpholine;9-methylphenanthrene;4-(4-methyl-6-phenyl-2-pyridinyl)morpholine;3-methyl-1H-quinolin-4-one;1-phenylprop-1-enylbenzene;1-propylnaphthalene;2-propylnaphthalene |
| SMILES | C/C=C/c1ccc(OCCCC)cc1.CC=C(c1ccccc1)c1ccccc1.CCCCOc1ccc(CCC)cc1.CCCc1ccc2ccccc2c1.CCCc1cccc2ccccc12.CCc1cc(OC)c(OC)c(OC)c1.CCc1ccc(C)cc1.CCc1ccc(O)cc1.CCc1ccc(OCCOC)cc1.CCc1ccccc1.CCc1ccccc1Oc1ccccc1.COCCN1CCC(C)CC1.COCCOc1ccc2[nH]cc(C)c2c1.Cc1[nH]nc2ccccc12.Cc1c2ccccc2cc2ccccc12.Cc1c2ccccc2nc2ccccc12.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc2c1=O.Cc1cc(-c2ccccc2)nc(N2CCOCC2)c1.Cc1cc2ccccc2c2ccccc12.Cc1ccc(-c2cc(C)cc(N3CCOCC3)n2)cc1.Cc1cccc(-c2cc(C)cc(N3CCOCC3)n2)c1.Cc1cccc2[nH]ccc12 |
| InChI | InChI=1S/2C17H20N2O.C16H18N2O.2C15H12.C15H14.C14H11N.C14H14O.C13H20O.C13H18O.2C13H14.C12H15NO2.C11H16O3.C11H16O2.C10H9NO.C9H19NO.2C9H9N.C9H12.C8H8N2.C8H10O.C8H10/c1-13-3-5-15(6-4-13)16-11-14(2)12-17(18-16)19-7-9-20-10-8-19;1-13-4-3-5-15(10-13)16-11-14(2)12-17(18-16)19-6-8-20-9-7-19;1-13-11-15(14-5-3-2-4-6-14)17-16(12-13)18-7-9-19-10-8-18;1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-10-11-6-2-4-8-13(11)15-14-9-5-3-7-12(10)14;1-2-12-8-6-7-11-14(12)15-13-9-4-3-5-10-13;2*1-3-5-11-14-13-9-7-12(6-4-2)8-10-13;1-2-6-11-8-5-9-12-7-3-4-10-13(11)12;1-2-5-11-8-9-12-6-3-4-7-13(12)10-11;1-9-8-13-12-4-3-10(7-11(9)12)15-6-5-14-2;1-5-8-6-9(12-2)11(14-4)10(7-8)13-3;1-3-10-4-6-11(7-5-10)13-9-8-12-2;1-7-6-11-9-5-3-2-4-8(9)10(7)12;1-9-3-5-10(6-4-9)7-8-11-2;1-7-3-2-4-9-8(7)5-6-10-9;1-7-6-10-9-5-3-2-4-8(7)9;1-3-9-6-4-8(2)5-7-9;1-6-7-4-2-3-5-8(7)10-9-6;1-2-7-3-5-8(9)6-4-7;1-2-8-6-4-3-5-7-8/h3-6,11-12H,7-10H2,1-2H3;3-5,10-12H,6-9H2,1-2H3;2-6,11-12H,7-10H2,1H3;2*2-10H,1H3;2-12H,1H3;2-9H,1H3;3-11H,2H2,1H3;7-10H,3-6,11H2,1-2H3;4,6-10H,3,5,11H2,1-2H3;3-5,7-10H,2,6H2,1H3;3-4,6-10H,2,5H2,1H3;3-4,7-8,13H,5-6H2,1-2H3;6-7H,5H2,1-4H3;4-7H,3,8-9H2,1-2H3;2-6H,1H3,(H,11,12);9H,3-8H2,1-2H3;2*2-6,10H,1H3;4-7H,3H2,1-2H3;2-5H,1H3,(H,9,10);3-6,9H,2H2,1H3;3-7H,2H2,1H3/b;;;;;;;;;6-4+;;;;;;;;;;;;; |
| InChIKey | ABIGQFYVKRPTKT-GDEDUAAOSA-N |
| XLogP | 68.91 |
| TPSA | 322.88 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 309 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4125.71 |
| LogP ≤ 5 | 68.91 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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