sodium;1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane

C36H49Br2ClFNaO6 — CID 159935302

IUPACsodium;1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane
SMILESC.CCOCCl.CCOCOCc1cc(Oc2ccc(C)cc2)ccc1Br.Cc1ccc(Oc2ccc(Br)c(CO)c2)cc1.[2H]CF.[H-].[H][2H].[Na+]
InChIInChI=1S/C17H19BrO3.C14H13BrO2.C3H7ClO.CH3F.CH4.Na.H2.H/c1-3-19-12-20-11-14-10-16(8-9-17(14)18)21-15-6-4-13(2)5-7-15;1-10-2-4-12(5-3-10)17-13-6-7-14(15)11(8-13)9-16;1-2-5-3-4;1-2;;;;/h4-10H,3,11-12H2,1-2H3;2-8,16H,9H2,1H3;2-3H2,1H3;1H3;1H4;;1H;/q;;;;;+1;;-1/i;;;1D;;;1+1;
InChIKeyWSSUSRIJAUGEQE-CUHBVMOESA-N
MW817.04 g/mol
LogP8.91
Rot. Bonds12

About sodium;1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane

sodium;1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane (PubChem CID 159935302) has the molecular formula C36H49Br2ClFNaO6 and a molecular weight of 817.04 g/mol. Its IUPAC name is sodium;1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane.

Molecular Properties

Compound Namesodium;1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane
PubChem CID159935302
Molecular FormulaC36H49Br2ClFNaO6
Molecular Weight817.04 g/mol
Exact Mass814.16
IUPAC Namesodium;1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane
SMILESC.CCOCCl.CCOCOCc1cc(Oc2ccc(C)cc2)ccc1Br.Cc1ccc(Oc2ccc(Br)c(CO)c2)cc1.[2H]CF.[H-].[H][2H].[Na+]
InChIInChI=1S/C17H19BrO3.C14H13BrO2.C3H7ClO.CH3F.CH4.Na.H2.H/c1-3-19-12-20-11-14-10-16(8-9-17(14)18)21-15-6-4-13(2)5-7-15;1-10-2-4-12(5-3-10)17-13-6-7-14(15)11(8-13)9-16;1-2-5-3-4;1-2;;;;/h4-10H,3,11-12H2,1-2H3;2-8,16H,9H2,1H3;2-3H2,1H3;1H3;1H4;;1H;/q;;;;;+1;;-1/i;;;1D;;;1+1;
InChIKeyWSSUSRIJAUGEQE-CUHBVMOESA-N
XLogP8.91
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.04
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene
CID 57969165
Sodium;1-bromo-2-(ethoxymethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]benzene;[2-bromo-5-[4-(trifluoromethyl)phenoxy]phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane
CID 157265250
1-Bromo-2-[2-[3-[4-[2-(2-bromo-5-methoxyphenyl)ethyl]phenoxy]-4-(methoxymethoxy)phenyl]ethyl]-4-(methoxymethoxy)benzene
CID 10908600
1-Bromo-4-(4-fluorophenoxy)-2-(methoxymethoxymethyl)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen
CID 157061431
[2-Bromo-5-(2-phenylethoxy)phenyl]methanol;[2-(methoxymethyl)-4-(2-phenylethoxy)phenyl]boronic acid
CID 157150695
4-Bromo-3-(hydroxymethyl)phenol;1-bromo-4-(2-methoxyethoxy)-2-(methoxymethyl)benzene;[2-bromo-5-(2-methoxyethoxy)phenyl]methanol;3-(hydroxymethyl)phenol
CID 157423664
2-Bromo-1-[2-(methoxymethoxy)ethyl]-4-phenoxybenzene;2-(2-bromo-4-phenoxyphenyl)ethanol
CID 157772555
1-Bromo-2-(ethoxymethoxymethyl)-4-(4-methoxyphenoxy)benzene;[2-bromo-5-(4-methoxyphenoxy)phenyl]methanol;deuterium monohydride;methane
CID 157836346
1-Bromo-2-(ethoxymethoxymethyl)-4-(4-fluorophenoxy)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen
CID 158233740
Sodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane
CID 158370611
1-Bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;deuterium monohydride
CID 158624927
1-Bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;molecular hydrogen
CID 158822345

Frequently Asked Questions

What is the IUPAC name of sodium;1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane?
The IUPAC name of sodium;1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane (CID 159935302) is sodium;1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane.
What is the SMILES notation for sodium;1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane?
The canonical SMILES for sodium;1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane is C.CCOCCl.CCOCOCc1cc(Oc2ccc(C)cc2)ccc1Br.Cc1ccc(Oc2ccc(Br)c(CO)c2)cc1.[2H]CF.[H-].[H][2H].[Na+].
What is the InChIKey of sodium;1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane?
The InChIKey is WSSUSRIJAUGEQE-CUHBVMOESA-N. The full InChI is InChI=1S/C17H19BrO3.C14H13BrO2.C3H7ClO.CH3F.CH4.Na.H2.H/c1-3-19-12-20-11-14-10-16(8-9-17(14)18)21-15-6-4-13(2)5-7-15;1-10-2-4-12(5-3-10)17-13-6-7-14(15)11(8-13)9-16;1-2-5-3-4;1-2;;;;/h4-10H,3,11-12H2,1-2H3;2-8,16H,9H2,1H3;2-3H2,1H3;1H3;1H4;;1H;/q;;;;;+1;;-1/i;;;1D;;;1+1;.
What are the key properties of sodium;1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane?
sodium;1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane has a molecular weight of 817.04 g/mol, XLogP of 8.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;[2-bromo-5-(4-methylphenoxy)phenyl]methanol;chloromethoxyethane;deuterio(fluoro)methane;deuterium monohydride;hydride;methane is sourced from PubChem (CID 159935302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).