4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate

C198H257BrCl2FNO29P8S2 — CID 159147530

IUPAC4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate
SMILESCC(=O)O[C@@H](CCOP(C)(=O)Cc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)c1cccc(C)c1.CC(=O)SCCOP(C)(=O)Cc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1.CC(C)c1cc(Cc2c(Cl)cc(CP(C)(C)=O)cc2Cl)ccc1O.CCOC(=O)[C@H](C)NP(C)(=O)Cc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1.COc1ccc(COP(C)(=O)Cc2cc(C)c(Cc3ccc(O)c(C(C)C)c3)c(C)c2)cc1Br.CSc1cc(Cc2c(C)cc(CP(C)(=O)O)cc2C)ccc1O.Cc1cc(CP(C)(=O)OC(C)OC(=O)C(C)(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cc1cc(CP(C)(C)=O)cc(C)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C32H41O5P.C28H34BrO4P.C27H39O5P.C25H28FO2P.C25H36NO4P.C24H33O4PS.C19H23Cl2O2P.C18H23O3PS/c1-21(2)29-18-26(11-12-31(29)34)19-30-23(4)16-27(17-24(30)5)20-38(7,35)36-14-13-32(37-25(6)33)28-10-8-9-22(3)15-28;1-18(2)24-13-21(7-9-27(24)30)14-25-19(3)11-23(12-20(25)4)17-34(6,31)33-16-22-8-10-28(32-5)26(29)15-22;1-17(2)23-14-21(10-11-25(23)28)15-24-18(3)12-22(13-19(24)4)16-33(9,30)32-20(5)31-26(29)27(6,7)8;1-17-11-21(16-29(3,4)28)12-18(2)24(17)15-20-7-10-25(27)22(14-20)13-19-5-8-23(26)9-6-19;1-8-30-25(28)19(6)26-31(7,29)15-21-11-17(4)23(18(5)12-21)14-20-9-10-24(27)22(13-20)16(2)3;1-16(2)22-13-20(7-8-24(22)26)14-23-17(3)11-21(12-18(23)4)15-29(6,27)28-9-10-30-19(5)25;1-12(2)15-7-13(5-6-19(15)22)8-16-17(20)9-14(10-18(16)21)11-24(3,4)23;1-12-7-15(11-22(3,20)21)8-13(2)16(12)9-14-5-6-17(19)18(10-14)23-4/h8-12,15-18,21,32,34H,13-14,19-20H2,1-7H3;7-13,15,18,30H,14,16-17H2,1-6H3;10-14,17,20,28H,15-16H2,1-9H3;5-12,14,27H,13,15-16H2,1-4H3;9-13,16,19,27H,8,14-15H2,1-7H3,(H,26,29);7-8,11-13,16,26H,9-10,14-15H2,1-6H3;5-7,9-10,12,22H,8,11H2,1-4H3;5-8,10,19H,9,11H2,1-4H3,(H,20,21)/t32-,38?;;;;19-,31?;;;/m0...0.../s1
InChIKeyKIWJJIOCJIZYNH-SGNAXEPKSA-N
MW3596.95 g/mol
LogP53.16
Rot. Bonds62

About 4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate

4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate (PubChem CID 159147530) has the molecular formula C198H257BrCl2FNO29P8S2 and a molecular weight of 3596.95 g/mol. Its IUPAC name is 4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate.

Molecular Properties

Compound Name4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate
PubChem CID159147530
Molecular FormulaC198H257BrCl2FNO29P8S2
Molecular Weight3596.95 g/mol
Exact Mass3592.46
IUPAC Name4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate
SMILESCC(=O)O[C@@H](CCOP(C)(=O)Cc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)c1cccc(C)c1.CC(=O)SCCOP(C)(=O)Cc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1.CC(C)c1cc(Cc2c(Cl)cc(CP(C)(C)=O)cc2Cl)ccc1O.CCOC(=O)[C@H](C)NP(C)(=O)Cc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1.COc1ccc(COP(C)(=O)Cc2cc(C)c(Cc3ccc(O)c(C(C)C)c3)c(C)c2)cc1Br.CSc1cc(Cc2c(C)cc(CP(C)(=O)O)cc2C)ccc1O.Cc1cc(CP(C)(=O)OC(C)OC(=O)C(C)(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cc1cc(CP(C)(C)=O)cc(C)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C32H41O5P.C28H34BrO4P.C27H39O5P.C25H28FO2P.C25H36NO4P.C24H33O4PS.C19H23Cl2O2P.C18H23O3PS/c1-21(2)29-18-26(11-12-31(29)34)19-30-23(4)16-27(17-24(30)5)20-38(7,35)36-14-13-32(37-25(6)33)28-10-8-9-22(3)15-28;1-18(2)24-13-21(7-9-27(24)30)14-25-19(3)11-23(12-20(25)4)17-34(6,31)33-16-22-8-10-28(32-5)26(29)15-22;1-17(2)23-14-21(10-11-25(23)28)15-24-18(3)12-22(13-19(24)4)16-33(9,30)32-20(5)31-26(29)27(6,7)8;1-17-11-21(16-29(3,4)28)12-18(2)24(17)15-20-7-10-25(27)22(14-20)13-19-5-8-23(26)9-6-19;1-8-30-25(28)19(6)26-31(7,29)15-21-11-17(4)23(18(5)12-21)14-20-9-10-24(27)22(13-20)16(2)3;1-16(2)22-13-20(7-8-24(22)26)14-23-17(3)11-21(12-18(23)4)15-29(6,27)28-9-10-30-19(5)25;1-12(2)15-7-13(5-6-19(15)22)8-16-17(20)9-14(10-18(16)21)11-24(3,4)23;1-12-7-15(11-22(3,20)21)8-13(2)16(12)9-14-5-6-17(19)18(10-14)23-4/h8-12,15-18,21,32,34H,13-14,19-20H2,1-7H3;7-13,15,18,30H,14,16-17H2,1-6H3;10-14,17,20,28H,15-16H2,1-9H3;5-12,14,27H,13,15-16H2,1-4H3;9-13,16,19,27H,8,14-15H2,1-7H3,(H,26,29);7-8,11-13,16,26H,9-10,14-15H2,1-6H3;5-7,9-10,12,22H,8,11H2,1-4H3;5-8,10,19H,9,11H2,1-4H3,(H,20,21)/t32-,38?;;;;19-,31?;;;/m0...0.../s1
InChIKeyKIWJJIOCJIZYNH-SGNAXEPKSA-N
XLogP53.16
TPSA472.78 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds62
Heavy Atoms242
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003596.95
LogP ≤ 553.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate?
The IUPAC name of 4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate (CID 159147530) is 4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate.
What is the SMILES notation for 4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate?
The canonical SMILES for 4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate is CC(=O)O[C@@H](CCOP(C)(=O)Cc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)c1cccc(C)c1.CC(=O)SCCOP(C)(=O)Cc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1.CC(C)c1cc(Cc2c(Cl)cc(CP(C)(C)=O)cc2Cl)ccc1O.CCOC(=O)[C@H](C)NP(C)(=O)Cc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1.COc1ccc(COP(C)(=O)Cc2cc(C)c(Cc3ccc(O)c(C(C)C)c3)c(C)c2)cc1Br.CSc1cc(Cc2c(C)cc(CP(C)(=O)O)cc2C)ccc1O.Cc1cc(CP(C)(=O)OC(C)OC(=O)C(C)(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cc1cc(CP(C)(C)=O)cc(C)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1.
What is the InChIKey of 4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate?
The InChIKey is KIWJJIOCJIZYNH-SGNAXEPKSA-N. The full InChI is InChI=1S/C32H41O5P.C28H34BrO4P.C27H39O5P.C25H28FO2P.C25H36NO4P.C24H33O4PS.C19H23Cl2O2P.C18H23O3PS/c1-21(2)29-18-26(11-12-31(29)34)19-30-23(4)16-27(17-24(30)5)20-38(7,35)36-14-13-32(37-25(6)33)28-10-8-9-22(3)15-28;1-18(2)24-13-21(7-9-27(24)30)14-25-19(3)11-23(12-20(25)4)17-34(6,31)33-16-22-8-10-28(32-5)26(29)15-22;1-17(2)23-14-21(10-11-25(23)28)15-24-18(3)12-22(13-19(24)4)16-33(9,30)32-20(5)31-26(29)27(6,7)8;1-17-11-21(16-29(3,4)28)12-18(2)24(17)15-20-7-10-25(27)22(14-20)13-19-5-8-23(26)9-6-19;1-8-30-25(28)19(6)26-31(7,29)15-21-11-17(4)23(18(5)12-21)14-20-9-10-24(27)22(13-20)16(2)3;1-16(2)22-13-20(7-8-24(22)26)14-23-17(3)11-21(12-18(23)4)15-29(6,27)28-9-10-30-19(5)25;1-12(2)15-7-13(5-6-19(15)22)8-16-17(20)9-14(10-18(16)21)11-24(3,4)23;1-12-7-15(11-22(3,20)21)8-13(2)16(12)9-14-5-6-17(19)18(10-14)23-4/h8-12,15-18,21,32,34H,13-14,19-20H2,1-7H3;7-13,15,18,30H,14,16-17H2,1-6H3;10-14,17,20,28H,15-16H2,1-9H3;5-12,14,27H,13,15-16H2,1-4H3;9-13,16,19,27H,8,14-15H2,1-7H3,(H,26,29);7-8,11-13,16,26H,9-10,14-15H2,1-6H3;5-7,9-10,12,22H,8,11H2,1-4H3;5-8,10,19H,9,11H2,1-4H3,(H,20,21)/t32-,38?;;;;19-,31?;;;/m0...0.../s1.
What are the key properties of 4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate?
4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate has a molecular weight of 3596.95 g/mol, XLogP of 53.16, 62 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(3-bromo-4-methoxyphenyl)methoxy-methylphosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol;4-[[2,6-dichloro-4-(dimethylphosphorylmethyl)phenyl]methyl]-2-propan-2-ylphenol;4-[[4-(dimethylphosphorylmethyl)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol;ethyl (2S)-2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]amino]propanoate;[4-[(4-hydroxy-3-methylsulfanylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphinic acid;1-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl 2,2-dimethylpropanoate;S-[2-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxyethyl] ethanethioate;[(1S)-3-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-methylphosphoryl]oxy-1-(3-methylphenyl)propyl] acetate is sourced from PubChem (CID 159147530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).