1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen

C33H39Br2Cl3O6 — CID 161146917

IUPAC1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen
SMILESC.CCOCCl.CCOCOCc1cc(Oc2ccc(Cl)cc2)ccc1Br.OCc1cc(Oc2ccc(Cl)cc2)ccc1Br.[H][H]
InChIInChI=1S/C16H16BrClO3.C13H10BrClO2.C3H7ClO.CH4.H2/c1-2-19-11-20-10-12-9-15(7-8-16(12)17)21-14-5-3-13(18)4-6-14;14-13-6-5-12(7-9(13)8-16)17-11-3-1-10(15)2-4-11;1-2-5-3-4;;/h3-9H,2,10-11H2,1H3;1-7,16H,8H2;2-3H2,1H3;1H4;1H
InChIKeyUOEHFRUZWIBCMX-UHFFFAOYSA-N
MW797.84 g/mol
LogP11.89
Rot. Bonds12

About 1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen

1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen (PubChem CID 161146917) has the molecular formula C33H39Br2Cl3O6 and a molecular weight of 797.84 g/mol. Its IUPAC name is 1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen.

Molecular Properties

Compound Name1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen
PubChem CID161146917
Molecular FormulaC33H39Br2Cl3O6
Molecular Weight797.84 g/mol
Exact Mass794.02
IUPAC Name1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen
SMILESC.CCOCCl.CCOCOCc1cc(Oc2ccc(Cl)cc2)ccc1Br.OCc1cc(Oc2ccc(Cl)cc2)ccc1Br.[H][H]
InChIInChI=1S/C16H16BrClO3.C13H10BrClO2.C3H7ClO.CH4.H2/c1-2-19-11-20-10-12-9-15(7-8-16(12)17)21-14-5-3-13(18)4-6-14;14-13-6-5-12(7-9(13)8-16)17-11-3-1-10(15)2-4-11;1-2-5-3-4;;/h3-9H,2,10-11H2,1H3;1-7,16H,8H2;2-3H2,1H3;1H4;1H
InChIKeyUOEHFRUZWIBCMX-UHFFFAOYSA-N
XLogP11.89
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.84
LogP ≤ 511.89
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

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
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
[2-bromo-4-(4-chlorophenoxy)phenyl]methanol
CID 66738685
[4-chloro-2-(4-chlorophenoxy)phenyl]methanol
CID 86078233
1-bromo-2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)benzene;deuterium monohydride;2-[2-(ethoxymethoxymethyl)-4-(4-methylphenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157167955
sodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride
CID 161056216
1-bromo-4-chloro-2-[(4-chlorophenoxy)methyl]benzene
CID 134102081
acetic acid;4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile
CID 175073822
4-bromo-1-(chloromethyl)-2-(4-chlorophenoxy)benzene
CID 43174130
1-bromo-4-methoxy-2-(2-methoxyethoxymethoxymethyl)benzene
CID 102273411
[2-[(2-bromo-5-methoxyphenyl)methoxy]-3,5-dichlorophenyl]methanol
CID 65322928
N-[[2-(4-bromo-3-fluorophenoxy)-4-chlorophenyl]methyl]ethanamine
CID 114857494

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen?
The IUPAC name of 1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen (CID 161146917) is 1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen.
What is the SMILES notation for 1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen?
The canonical SMILES for 1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen is C.CCOCCl.CCOCOCc1cc(Oc2ccc(Cl)cc2)ccc1Br.OCc1cc(Oc2ccc(Cl)cc2)ccc1Br.[H][H].
What is the InChIKey of 1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen?
The InChIKey is UOEHFRUZWIBCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO3.C13H10BrClO2.C3H7ClO.CH4.H2/c1-2-19-11-20-10-12-9-15(7-8-16(12)17)21-14-5-3-13(18)4-6-14;14-13-6-5-12(7-9(13)8-16)17-11-3-1-10(15)2-4-11;1-2-5-3-4;;/h3-9H,2,10-11H2,1H3;1-7,16H,8H2;2-3H2,1H3;1H4;1H.
What are the key properties of 1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen?
1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen has a molecular weight of 797.84 g/mol, XLogP of 11.89, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen is sourced from PubChem (CID 161146917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).