5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride

C149H169Cl4FN4O22S — CID 161072340

IUPAC5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride
SMILESC.C.C.C.C.C=CC1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3cc(OCc4ccccc4)c(OCc4ccccc4)c(OCc4ccccc4)c3)CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.COC(=O)c1cc(C)c(OCc2ccccc2)c(OCc2ccccc2)c1.COC(=O)c1cc(O)c(O)c(O)c1.Cc1cc(CCl)cc(OCc2ccccc2)c1OCc1ccccc1.Cc1cc(CO)cc(OCc2ccccc2)c1OCc1ccccc1.O=S(Cl)Cl.[2H]CF.[Cl-]
InChIInChI=1S/C48H49N2O5.C23H22O4.C22H21ClO2.C22H22O3.C20H24N2O2.C8H8O5.CH3F.5CH4.Cl2OS.ClH/c1-3-38-30-50(24-22-39(38)27-44(50)47(51)41-21-23-49-43-20-19-40(52-2)28-42(41)43)29-37-25-45(53-31-34-13-7-4-8-14-34)48(55-33-36-17-11-6-12-18-36)46(26-37)54-32-35-15-9-5-10-16-35;1-17-13-20(23(24)25-2)14-21(26-15-18-9-5-3-6-10-18)22(17)27-16-19-11-7-4-8-12-19;2*1-17-12-20(14-23)13-21(24-15-18-8-4-2-5-9-18)22(17)25-16-19-10-6-3-7-11-19;1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-13-8(12)4-2-5(9)7(11)6(10)3-4;1-2;;;;;;1-4(2)3;/h3-21,23,25-26,28,38-39,44,47,51H,1,22,24,27,29-33H2,2H3;3-14H,15-16H2,1-2H3;2-13H,14-16H2,1H3;2-13,23H,14-16H2,1H3;3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-3,9-11H,1H3;1H3;5*1H4;;1H/q+1;;;;;;;;;;;;;/p-1/t38?,39?,44-,47+,50?;;;;13?,14?,19-,20+;;;;;;;;;/m0...0........./s1/i;;;;;;1D;;;;;;;
InChIKeyAZEBYEPMVADKGE-OYHBBYMRSA-M
MW2561.88 g/mol
LogP30.68
Rot. Bonds41

About 5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride

5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride (PubChem CID 161072340) has the molecular formula C149H169Cl4FN4O22S and a molecular weight of 2561.88 g/mol. Its IUPAC name is 5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride.

Molecular Properties

Compound Name5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride
PubChem CID161072340
Molecular FormulaC149H169Cl4FN4O22S
Molecular Weight2561.88 g/mol
Exact Mass2558.08
IUPAC Name5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride
SMILESC.C.C.C.C.C=CC1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3cc(OCc4ccccc4)c(OCc4ccccc4)c(OCc4ccccc4)c3)CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.COC(=O)c1cc(C)c(OCc2ccccc2)c(OCc2ccccc2)c1.COC(=O)c1cc(O)c(O)c(O)c1.Cc1cc(CCl)cc(OCc2ccccc2)c1OCc1ccccc1.Cc1cc(CO)cc(OCc2ccccc2)c1OCc1ccccc1.O=S(Cl)Cl.[2H]CF.[Cl-]
InChIInChI=1S/C48H49N2O5.C23H22O4.C22H21ClO2.C22H22O3.C20H24N2O2.C8H8O5.CH3F.5CH4.Cl2OS.ClH/c1-3-38-30-50(24-22-39(38)27-44(50)47(51)41-21-23-49-43-20-19-40(52-2)28-42(41)43)29-37-25-45(53-31-34-13-7-4-8-14-34)48(55-33-36-17-11-6-12-18-36)46(26-37)54-32-35-15-9-5-10-16-35;1-17-13-20(23(24)25-2)14-21(26-15-18-9-5-3-6-10-18)22(17)27-16-19-11-7-4-8-12-19;2*1-17-12-20(14-23)13-21(24-15-18-8-4-2-5-9-18)22(17)25-16-19-10-6-3-7-11-19;1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-13-8(12)4-2-5(9)7(11)6(10)3-4;1-2;;;;;;1-4(2)3;/h3-21,23,25-26,28,38-39,44,47,51H,1,22,24,27,29-33H2,2H3;3-14H,15-16H2,1-2H3;2-13H,14-16H2,1H3;2-13,23H,14-16H2,1H3;3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-3,9-11H,1H3;1H3;5*1H4;;1H/q+1;;;;;;;;;;;;;/p-1/t38?,39?,44-,47+,50?;;;;13?,14?,19-,20+;;;;;;;;;/m0...0........./s1/i;;;;;;1D;;;;;;;
InChIKeyAZEBYEPMVADKGE-OYHBBYMRSA-M
XLogP30.68
TPSA321.60 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds41
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002561.88
LogP ≤ 530.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride?
The IUPAC name of 5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride (CID 161072340) is 5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride.
What is the SMILES notation for 5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride?
The canonical SMILES for 5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride is C.C.C.C.C.C=CC1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=CC1C[N+]2(Cc3cc(OCc4ccccc4)c(OCc4ccccc4)c(OCc4ccccc4)c3)CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.COC(=O)c1cc(C)c(OCc2ccccc2)c(OCc2ccccc2)c1.COC(=O)c1cc(O)c(O)c(O)c1.Cc1cc(CCl)cc(OCc2ccccc2)c1OCc1ccccc1.Cc1cc(CO)cc(OCc2ccccc2)c1OCc1ccccc1.O=S(Cl)Cl.[2H]CF.[Cl-].
What is the InChIKey of 5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride?
The InChIKey is AZEBYEPMVADKGE-OYHBBYMRSA-M. The full InChI is InChI=1S/C48H49N2O5.C23H22O4.C22H21ClO2.C22H22O3.C20H24N2O2.C8H8O5.CH3F.5CH4.Cl2OS.ClH/c1-3-38-30-50(24-22-39(38)27-44(50)47(51)41-21-23-49-43-20-19-40(52-2)28-42(41)43)29-37-25-45(53-31-34-13-7-4-8-14-34)48(55-33-36-17-11-6-12-18-36)46(26-37)54-32-35-15-9-5-10-16-35;1-17-13-20(23(24)25-2)14-21(26-15-18-9-5-3-6-10-18)22(17)27-16-19-11-7-4-8-12-19;2*1-17-12-20(14-23)13-21(24-15-18-8-4-2-5-9-18)22(17)25-16-19-10-6-3-7-11-19;1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-13-8(12)4-2-5(9)7(11)6(10)3-4;1-2;;;;;;1-4(2)3;/h3-21,23,25-26,28,38-39,44,47,51H,1,22,24,27,29-33H2,2H3;3-14H,15-16H2,1-2H3;2-13H,14-16H2,1H3;2-13,23H,14-16H2,1H3;3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-3,9-11H,1H3;1H3;5*1H4;;1H/q+1;;;;;;;;;;;;;/p-1/t38?,39?,44-,47+,50?;;;;13?,14?,19-,20+;;;;;;;;;/m0...0........./s1/i;;;;;;1D;;;;;;;.
What are the key properties of 5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride?
5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride has a molecular weight of 2561.88 g/mol, XLogP of 30.68, 41 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-methyl-2,3-bis(phenylmethoxy)benzene;deuterio(fluoro)methane;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(R)-[(2S)-5-ethenyl-1-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;[3-methyl-4,5-bis(phenylmethoxy)phenyl]methanol;methyl 3-methyl-4,5-bis(phenylmethoxy)benzoate;methyl 3,4,5-trihydroxybenzoate;thionyl dichloride;chloride is sourced from PubChem (CID 161072340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).