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

C32H37Br2ClF2O6 — CID 157061431

IUPAC1-bromo-4-(4-fluorophenoxy)-2-(methoxymethoxymethyl)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen
SMILESC.CCOCCl.COCOCc1cc(Oc2ccc(F)cc2)ccc1Br.OCc1cc(Oc2ccc(F)cc2)ccc1Br.[H][H]
InChIInChI=1S/C15H14BrFO3.C13H10BrFO2.C3H7ClO.CH4.H2/c1-18-10-19-9-11-8-14(6-7-15(11)16)20-13-4-2-12(17)3-5-13;14-13-6-5-12(7-9(13)8-16)17-11-3-1-10(15)2-4-11;1-2-5-3-4;;/h2-8H,9-10H2,1H3;1-7,16H,8H2;2-3H2,1H3;1H4;1H
InChIKeyABJLRCSPWVADKB-UHFFFAOYSA-N
MW750.90 g/mol
LogP10.48
Rot. Bonds11

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

1-bromo-4-(4-fluorophenoxy)-2-(methoxymethoxymethyl)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen (PubChem CID 157061431) has the molecular formula C32H37Br2ClF2O6 and a molecular weight of 750.90 g/mol. Its IUPAC name is 1-bromo-4-(4-fluorophenoxy)-2-(methoxymethoxymethyl)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen.

Molecular Properties

Compound Name1-bromo-4-(4-fluorophenoxy)-2-(methoxymethoxymethyl)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen
PubChem CID157061431
Molecular FormulaC32H37Br2ClF2O6
Molecular Weight750.90 g/mol
Exact Mass748.06
IUPAC Name1-bromo-4-(4-fluorophenoxy)-2-(methoxymethoxymethyl)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen
SMILESC.CCOCCl.COCOCc1cc(Oc2ccc(F)cc2)ccc1Br.OCc1cc(Oc2ccc(F)cc2)ccc1Br.[H][H]
InChIInChI=1S/C15H14BrFO3.C13H10BrFO2.C3H7ClO.CH4.H2/c1-18-10-19-9-11-8-14(6-7-15(11)16)20-13-4-2-12(17)3-5-13;14-13-6-5-12(7-9(13)8-16)17-11-3-1-10(15)2-4-11;1-2-5-3-4;;/h2-8H,9-10H2,1H3;1-7,16H,8H2;2-3H2,1H3;1H4;1H
InChIKeyABJLRCSPWVADKB-UHFFFAOYSA-N
XLogP10.48
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 510.48
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-fluorophenoxy)-2-(methoxymethoxymethyl)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen?
The IUPAC name of 1-bromo-4-(4-fluorophenoxy)-2-(methoxymethoxymethyl)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen (CID 157061431) is 1-bromo-4-(4-fluorophenoxy)-2-(methoxymethoxymethyl)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen.
What is the SMILES notation for 1-bromo-4-(4-fluorophenoxy)-2-(methoxymethoxymethyl)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen?
The canonical SMILES for 1-bromo-4-(4-fluorophenoxy)-2-(methoxymethoxymethyl)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen is C.CCOCCl.COCOCc1cc(Oc2ccc(F)cc2)ccc1Br.OCc1cc(Oc2ccc(F)cc2)ccc1Br.[H][H].
What is the InChIKey of 1-bromo-4-(4-fluorophenoxy)-2-(methoxymethoxymethyl)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen?
The InChIKey is ABJLRCSPWVADKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFO3.C13H10BrFO2.C3H7ClO.CH4.H2/c1-18-10-19-9-11-8-14(6-7-15(11)16)20-13-4-2-12(17)3-5-13;14-13-6-5-12(7-9(13)8-16)17-11-3-1-10(15)2-4-11;1-2-5-3-4;;/h2-8H,9-10H2,1H3;1-7,16H,8H2;2-3H2,1H3;1H4;1H.
What are the key properties of 1-bromo-4-(4-fluorophenoxy)-2-(methoxymethoxymethyl)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen?
1-bromo-4-(4-fluorophenoxy)-2-(methoxymethoxymethyl)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen has a molecular weight of 750.90 g/mol, XLogP of 10.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-fluorophenoxy)-2-(methoxymethoxymethyl)benzene;[2-bromo-5-(4-fluorophenoxy)phenyl]methanol;chloromethoxyethane;methane;molecular hydrogen is sourced from PubChem (CID 157061431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).