[4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol

C200H198N4O55S10 — CID 157408774

IUPAC[4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol
SMILESCC(C)=CCOc1ccc(-c2cc(C)c(-c3ccc(O)cc3)cc2C)cc1O.CC(C)=CCOc1ccc(-c2cc(C)c(-c3ccc(OS(C)(=O)=O)cc3)cc2C)cc1OS(C)(=O)=O.COc1cc(-c2cc(O)c(OCc3ccccn3)c(C(=O)O)c2)c(OC)cc1-c1ccc(O)cc1.COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1cc(O)c(OCCC=C(C)C)c(C(=O)O)c1.COc1cc(-c2ccc(OCc3cccn3S(=O)(=O)c3ccc(C)cc3)c(OS(C)(=O)=O)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1.COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2nc3ccccc3[nH]2)c(OS(C)(=O)=O)c1.Cc1cc(-c2ccc(OCc3ccccc3)c(OS(C)(=O)=O)c2)c(C)cc1-c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C34H33NO11S3.C31H30N2O12S3.C29H28O7S2.C27H23NO7.C27H28O8.C27H30O7S2.C25H26O3/c1-23-8-15-28(16-9-23)49(40,41)35-18-6-7-26(35)22-44-31-17-12-25(19-34(31)46-48(5,38)39)30-21-32(42-2)29(20-33(30)43-3)24-10-13-27(14-11-24)45-47(4,36)37;1-40-27-17-22(19-10-13-21(14-11-19)43-46(3,34)35)30(41-2)31(45-48(5,38)39)29(27)20-12-15-25(26(16-20)44-47(4,36)37)42-18-28-32-23-8-6-7-9-24(23)33-28;1-20-17-27(21(2)16-26(20)23-10-13-25(14-11-23)35-37(3,30)31)24-12-15-28(29(18-24)36-38(4,32)33)34-19-22-8-6-5-7-9-22;1-33-24-14-21(25(34-2)13-20(24)16-6-8-19(29)9-7-16)17-11-22(27(31)32)26(23(30)12-17)35-15-18-5-3-4-10-28-18;1-15(2)6-5-11-35-25-20(27(31)32)12-17(13-21(25)29)23-22(33-3)14-19(26(34-4)24(23)30)16-7-9-18(28)10-8-16;1-18(2)13-14-32-26-12-9-22(17-27(26)34-36(6,30)31)25-16-19(3)24(15-20(25)4)21-7-10-23(11-8-21)33-35(5,28)29;1-16(2)11-12-28-25-10-7-20(15-24(25)27)23-14-17(3)22(13-18(23)4)19-5-8-21(26)9-6-19/h6-21H,22H2,1-5H3;6-17H,18H2,1-5H3,(H,32,33);5-18H,19H2,1-4H3;3-14,29-30H,15H2,1-2H3,(H,31,32);6-10,12-14,28-30H,5,11H2,1-4H3,(H,31,32);7-13,15-17H,14H2,1-6H3;5-11,13-15,26-27H,12H2,1-4H3
InChIKeyBOAOHABOXSZYNN-UHFFFAOYSA-N
MW3858.43 g/mol
LogP38.80
Rot. Bonds66

About [4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol

[4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol (PubChem CID 157408774) has the molecular formula C200H198N4O55S10 and a molecular weight of 3858.43 g/mol. Its IUPAC name is [4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol.

Molecular Properties

Compound Name[4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol
PubChem CID157408774
Molecular FormulaC200H198N4O55S10
Molecular Weight3858.43 g/mol
Exact Mass3855.00
IUPAC Name[4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol
SMILESCC(C)=CCOc1ccc(-c2cc(C)c(-c3ccc(O)cc3)cc2C)cc1O.CC(C)=CCOc1ccc(-c2cc(C)c(-c3ccc(OS(C)(=O)=O)cc3)cc2C)cc1OS(C)(=O)=O.COc1cc(-c2cc(O)c(OCc3ccccn3)c(C(=O)O)c2)c(OC)cc1-c1ccc(O)cc1.COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1cc(O)c(OCCC=C(C)C)c(C(=O)O)c1.COc1cc(-c2ccc(OCc3cccn3S(=O)(=O)c3ccc(C)cc3)c(OS(C)(=O)=O)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1.COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2nc3ccccc3[nH]2)c(OS(C)(=O)=O)c1.Cc1cc(-c2ccc(OCc3ccccc3)c(OS(C)(=O)=O)c2)c(C)cc1-c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C34H33NO11S3.C31H30N2O12S3.C29H28O7S2.C27H23NO7.C27H28O8.C27H30O7S2.C25H26O3/c1-23-8-15-28(16-9-23)49(40,41)35-18-6-7-26(35)22-44-31-17-12-25(19-34(31)46-48(5,38)39)30-21-32(42-2)29(20-33(30)43-3)24-10-13-27(14-11-24)45-47(4,36)37;1-40-27-17-22(19-10-13-21(14-11-19)43-46(3,34)35)30(41-2)31(45-48(5,38)39)29(27)20-12-15-25(26(16-20)44-47(4,36)37)42-18-28-32-23-8-6-7-9-24(23)33-28;1-20-17-27(21(2)16-26(20)23-10-13-25(14-11-23)35-37(3,30)31)24-12-15-28(29(18-24)36-38(4,32)33)34-19-22-8-6-5-7-9-22;1-33-24-14-21(25(34-2)13-20(24)16-6-8-19(29)9-7-16)17-11-22(27(31)32)26(23(30)12-17)35-15-18-5-3-4-10-28-18;1-15(2)6-5-11-35-25-20(27(31)32)12-17(13-21(25)29)23-22(33-3)14-19(26(34-4)24(23)30)16-7-9-18(28)10-8-16;1-18(2)13-14-32-26-12-9-22(17-27(26)34-36(6,30)31)25-16-19(3)24(15-20(25)4)21-7-10-23(11-8-21)33-35(5,28)29;1-16(2)11-12-28-25-10-7-20(15-24(25)27)23-14-17(3)22(13-18(23)4)19-5-8-21(26)9-6-19/h6-21H,22H2,1-5H3;6-17H,18H2,1-5H3,(H,32,33);5-18H,19H2,1-4H3;3-14,29-30H,15H2,1-2H3,(H,31,32);6-10,12-14,28-30H,5,11H2,1-4H3,(H,31,32);7-13,15-17H,14H2,1-6H3;5-11,13-15,26-27H,12H2,1-4H3
InChIKeyBOAOHABOXSZYNN-UHFFFAOYSA-N
XLogP38.80
TPSA825.63 Ų
H-Bond Donors10
H-Bond Acceptors56
Rotatable Bonds66
Heavy Atoms269
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003858.43
LogP ≤ 538.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol?
The IUPAC name of [4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol (CID 157408774) is [4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol.
What is the SMILES notation for [4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol?
The canonical SMILES for [4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol is CC(C)=CCOc1ccc(-c2cc(C)c(-c3ccc(O)cc3)cc2C)cc1O.CC(C)=CCOc1ccc(-c2cc(C)c(-c3ccc(OS(C)(=O)=O)cc3)cc2C)cc1OS(C)(=O)=O.COc1cc(-c2cc(O)c(OCc3ccccn3)c(C(=O)O)c2)c(OC)cc1-c1ccc(O)cc1.COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1cc(O)c(OCCC=C(C)C)c(C(=O)O)c1.COc1cc(-c2ccc(OCc3cccn3S(=O)(=O)c3ccc(C)cc3)c(OS(C)(=O)=O)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)cc1.COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2nc3ccccc3[nH]2)c(OS(C)(=O)=O)c1.Cc1cc(-c2ccc(OCc3ccccc3)c(OS(C)(=O)=O)c2)c(C)cc1-c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol?
The InChIKey is BOAOHABOXSZYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO11S3.C31H30N2O12S3.C29H28O7S2.C27H23NO7.C27H28O8.C27H30O7S2.C25H26O3/c1-23-8-15-28(16-9-23)49(40,41)35-18-6-7-26(35)22-44-31-17-12-25(19-34(31)46-48(5,38)39)30-21-32(42-2)29(20-33(30)43-3)24-10-13-27(14-11-24)45-47(4,36)37;1-40-27-17-22(19-10-13-21(14-11-19)43-46(3,34)35)30(41-2)31(45-48(5,38)39)29(27)20-12-15-25(26(16-20)44-47(4,36)37)42-18-28-32-23-8-6-7-9-24(23)33-28;1-20-17-27(21(2)16-26(20)23-10-13-25(14-11-23)35-37(3,30)31)24-12-15-28(29(18-24)36-38(4,32)33)34-19-22-8-6-5-7-9-22;1-33-24-14-21(25(34-2)13-20(24)16-6-8-19(29)9-7-16)17-11-22(27(31)32)26(23(30)12-17)35-15-18-5-3-4-10-28-18;1-15(2)6-5-11-35-25-20(27(31)32)12-17(13-21(25)29)23-22(33-3)14-19(26(34-4)24(23)30)16-7-9-18(28)10-8-16;1-18(2)13-14-32-26-12-9-22(17-27(26)34-36(6,30)31)25-16-19(3)24(15-20(25)4)21-7-10-23(11-8-21)33-35(5,28)29;1-16(2)11-12-28-25-10-7-20(15-24(25)27)23-14-17(3)22(13-18(23)4)19-5-8-21(26)9-6-19/h6-21H,22H2,1-5H3;6-17H,18H2,1-5H3,(H,32,33);5-18H,19H2,1-4H3;3-14,29-30H,15H2,1-2H3,(H,31,32);6-10,12-14,28-30H,5,11H2,1-4H3,(H,31,32);7-13,15-17H,14H2,1-6H3;5-11,13-15,26-27H,12H2,1-4H3.
What are the key properties of [4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol?
[4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol has a molecular weight of 3858.43 g/mol, XLogP of 38.80, 66 rotatable bonds, 10 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(1H-benzimidazol-2-ylmethoxy)-3-methylsulfonyloxyphenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate;[4-[2,5-dimethoxy-4-[4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate;[4-[2,5-dimethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;3-hydroxy-5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-2-(4-methylpent-3-enoxy)benzoic acid;3-hydroxy-5-[4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-2-(pyridin-2-ylmethoxy)benzoic acid;5-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol is sourced from PubChem (CID 157408774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).