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

C34H43Br2Cl3O6 — CID 159808761

IUPAC1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen
SMILESC.C.CCOCCl.CCOCOCc1cc(Oc2ccc(Cl)cc2)ccc1Br.OCc1cc(Oc2ccc(Cl)cc2)ccc1Br.[H][H]
InChIInChI=1S/C16H16BrClO3.C13H10BrClO2.C3H7ClO.2CH4.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;2*1H4;1H
InChIKeyNKTAYSCNONEZTL-UHFFFAOYSA-N
MW813.88 g/mol
LogP12.53
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 159808761) has the molecular formula C34H43Br2Cl3O6 and a molecular weight of 813.88 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 CID159808761
Molecular FormulaC34H43Br2Cl3O6
Molecular Weight813.88 g/mol
Exact Mass810.05
IUPAC Name1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen
SMILESC.C.CCOCCl.CCOCOCc1cc(Oc2ccc(Cl)cc2)ccc1Br.OCc1cc(Oc2ccc(Cl)cc2)ccc1Br.[H][H]
InChIInChI=1S/C16H16BrClO3.C13H10BrClO2.C3H7ClO.2CH4.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;2*1H4;1H
InChIKeyNKTAYSCNONEZTL-UHFFFAOYSA-N
XLogP12.53
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.88
LogP ≤ 512.53
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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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 159808761) 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.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 NKTAYSCNONEZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO3.C13H10BrClO2.C3H7ClO.2CH4.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;2*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 813.88 g/mol, XLogP of 12.53, 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 159808761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).