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

C32H35Br2Cl3O6 — CID 158822345

IUPAC1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;molecular hydrogen
SMILESCCOCCl.CCOCOCc1cc(Oc2ccc(Cl)cc2)ccc1Br.OCc1cc(Oc2ccc(Cl)cc2)ccc1Br.[H][H]
InChIInChI=1S/C16H16BrClO3.C13H10BrClO2.C3H7ClO.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;1H
InChIKeyIWAKWUBDZIRUJD-UHFFFAOYSA-N
MW781.79 g/mol
LogP11.26
Rot. Bonds12

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

1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;molecular hydrogen (PubChem CID 158822345) has the molecular formula C32H35Br2Cl3O6 and a molecular weight of 781.79 g/mol. Its IUPAC name is 1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;molecular hydrogen.

Molecular Properties

Compound Name1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;molecular hydrogen
PubChem CID158822345
Molecular FormulaC32H35Br2Cl3O6
Molecular Weight781.79 g/mol
Exact Mass777.99
IUPAC Name1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;molecular hydrogen
SMILESCCOCCl.CCOCOCc1cc(Oc2ccc(Cl)cc2)ccc1Br.OCc1cc(Oc2ccc(Cl)cc2)ccc1Br.[H][H]
InChIInChI=1S/C16H16BrClO3.C13H10BrClO2.C3H7ClO.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;1H
InChIKeyIWAKWUBDZIRUJD-UHFFFAOYSA-N
XLogP11.26
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.79
LogP ≤ 511.26
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;molecular hydrogen?
The IUPAC name of 1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;molecular hydrogen (CID 158822345) is 1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;molecular hydrogen.
What is the SMILES notation for 1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;molecular hydrogen?
The canonical SMILES for 1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;molecular hydrogen is 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;molecular hydrogen?
The InChIKey is IWAKWUBDZIRUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO3.C13H10BrClO2.C3H7ClO.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;1H.
What are the key properties of 1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;molecular hydrogen?
1-bromo-4-(4-chlorophenoxy)-2-(ethoxymethoxymethyl)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methanol;chloromethoxyethane;molecular hydrogen has a molecular weight of 781.79 g/mol, XLogP of 11.26, 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;molecular hydrogen is sourced from PubChem (CID 158822345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).