sodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane

C38H54Br2ClNaO10 — CID 158370611

IUPACsodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane
SMILESC.C.CCOCCl.CCOCOCc1cc(Oc2ccc(OC)c(OC)c2)ccc1Br.COc1ccc(Oc2ccc(Br)c(CO)c2)cc1OC.[H-].[H][2H].[Na+]
InChIInChI=1S/C18H21BrO5.C15H15BrO4.C3H7ClO.2CH4.Na.H2.H/c1-4-22-12-23-11-13-9-14(5-7-16(13)19)24-15-6-8-17(20-2)18(10-15)21-3;1-18-14-6-4-12(8-15(14)19-2)20-11-3-5-13(16)10(7-11)9-17;1-2-5-3-4;;;;;/h5-10H,4,11-12H2,1-3H3;3-8,17H,9H2,1-2H3;2-3H2,1H3;2*1H4;;1H;/q;;;;;+1;;-1/i;;;;;;1+1;
InChIKeyWPAIZODWOKNTFW-WHXIVYAXSA-N
MW890.10 g/mol
LogP8.37
Rot. Bonds16

About sodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane

sodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane (PubChem CID 158370611) has the molecular formula C38H54Br2ClNaO10 and a molecular weight of 890.10 g/mol. Its IUPAC name is sodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane.

Molecular Properties

Compound Namesodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane
PubChem CID158370611
Molecular FormulaC38H54Br2ClNaO10
Molecular Weight890.10 g/mol
Exact Mass887.17
IUPAC Namesodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane
SMILESC.C.CCOCCl.CCOCOCc1cc(Oc2ccc(OC)c(OC)c2)ccc1Br.COc1ccc(Oc2ccc(Br)c(CO)c2)cc1OC.[H-].[H][2H].[Na+]
InChIInChI=1S/C18H21BrO5.C15H15BrO4.C3H7ClO.2CH4.Na.H2.H/c1-4-22-12-23-11-13-9-14(5-7-16(13)19)24-15-6-8-17(20-2)18(10-15)21-3;1-18-14-6-4-12(8-15(14)19-2)20-11-3-5-13(16)10(7-11)9-17;1-2-5-3-4;;;;;/h5-10H,4,11-12H2,1-3H3;3-8,17H,9H2,1-2H3;2-3H2,1H3;2*1H4;;1H;/q;;;;;+1;;-1/i;;;;;;1+1;
InChIKeyWPAIZODWOKNTFW-WHXIVYAXSA-N
XLogP8.37
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.10
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of sodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane?
The IUPAC name of 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) is sodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane.
What is the SMILES notation for sodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane?
The canonical SMILES for sodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane is C.C.CCOCCl.CCOCOCc1cc(Oc2ccc(OC)c(OC)c2)ccc1Br.COc1ccc(Oc2ccc(Br)c(CO)c2)cc1OC.[H-].[H][2H].[Na+].
What is the InChIKey of sodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane?
The InChIKey is WPAIZODWOKNTFW-WHXIVYAXSA-N. The full InChI is InChI=1S/C18H21BrO5.C15H15BrO4.C3H7ClO.2CH4.Na.H2.H/c1-4-22-12-23-11-13-9-14(5-7-16(13)19)24-15-6-8-17(20-2)18(10-15)21-3;1-18-14-6-4-12(8-15(14)19-2)20-11-3-5-13(16)10(7-11)9-17;1-2-5-3-4;;;;;/h5-10H,4,11-12H2,1-3H3;3-8,17H,9H2,1-2H3;2-3H2,1H3;2*1H4;;1H;/q;;;;;+1;;-1/i;;;;;;1+1;.
What are the key properties of sodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane?
sodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane has a molecular weight of 890.10 g/mol, XLogP of 8.37, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-bromo-4-(3,4-dimethoxyphenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(3,4-dimethoxyphenoxy)phenyl]methanol;chloromethoxyethane;deuterium monohydride;hydride;methane is sourced from PubChem (CID 158370611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).