1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene

C16H16Br2O2 — CID 43622757

IUPAC1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene
SMILESCOc1cc(CBr)cc(Br)c1OCCc1ccccc1
InChIInChI=1S/C16H16Br2O2/c1-19-15-10-13(11-17)9-14(18)16(15)20-8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3
InChIKeyFIGNMJBDCXLGFN-UHFFFAOYSA-N
MW400.11 g/mol
LogP4.97
Rot. Bonds6

About 1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene

1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene (PubChem CID 43622757) has the molecular formula C16H16Br2O2 and a molecular weight of 400.11 g/mol. Its IUPAC name is 1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene.

Molecular Properties

Compound Name1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene
PubChem CID43622757
Molecular FormulaC16H16Br2O2
Molecular Weight400.11 g/mol
Exact Mass397.95
IUPAC Name1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene
SMILESCOc1cc(CBr)cc(Br)c1OCCc1ccccc1
InChIInChI=1S/C16H16Br2O2/c1-19-15-10-13(11-17)9-14(18)16(15)20-8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3
InChIKeyFIGNMJBDCXLGFN-UHFFFAOYSA-N
XLogP4.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.11
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine
CID 43622210
3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid
CID 20993010
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate
CID 137376001
[3,5-dimethoxy-4-(2-phenylethoxy)phenyl]methanol
CID 43516716
1-bromo-5-(bromomethyl)-2-(3-fluoropropoxy)-3-methoxybenzene
CID 81114817
1-bromo-5-(bromomethyl)-2-(2-ethoxyethoxy)-3-methoxybenzene
CID 43622794
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225
[3,5-dibromo-4-(2-phenylethoxy)phenyl]methanol
CID 107739120
4-[2-[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]ethyl]pyridine
CID 60891685
5-bromo-3-methoxy-2-(2-phenylethoxy)benzoic acid
CID 20986772
2-[2-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]ethyl]-1-methylimidazole
CID 114528447

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene?
The IUPAC name of 1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene (CID 43622757) is 1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene.
What is the SMILES notation for 1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene?
The canonical SMILES for 1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene is COc1cc(CBr)cc(Br)c1OCCc1ccccc1.
What is the InChIKey of 1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene?
The InChIKey is FIGNMJBDCXLGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O2/c1-19-15-10-13(11-17)9-14(18)16(15)20-8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of 1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene?
1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene has a molecular weight of 400.11 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene is sourced from PubChem (CID 43622757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).