1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene

C17H18Br2O2 — CID 101050292

IUPAC1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene
SMILESBrc1ccc(COCCCOCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18Br2O2/c18-16-6-2-14(3-7-16)12-20-10-1-11-21-13-15-4-8-17(19)9-5-15/h2-9H,1,10-13H2
InChIKeyKQFREGPMBWZUFQ-UHFFFAOYSA-N
MW414.14 g/mol
LogP5.34
Rot. Bonds8

About 1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene

1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene (PubChem CID 101050292) has the molecular formula C17H18Br2O2 and a molecular weight of 414.14 g/mol. Its IUPAC name is 1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene
PubChem CID101050292
Molecular FormulaC17H18Br2O2
Molecular Weight414.14 g/mol
Exact Mass411.97
IUPAC Name1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene
SMILESBrc1ccc(COCCCOCc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H18Br2O2/c18-16-6-2-14(3-7-16)12-20-10-1-11-21-13-15-4-8-17(19)9-5-15/h2-9H,1,10-13H2
InChIKeyKQFREGPMBWZUFQ-UHFFFAOYSA-N
XLogP5.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.14
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromophenyl)methoxy]-N-methylpropan-1-amine
CID 82831550
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CID 66225376
1-bromo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
CID 24799162
1-bromo-4-(2-cyclobutylethoxymethyl)benzene
CID 106203728
N-[5-[(4-bromophenyl)methoxy]pentyl]cyclopropanamine
CID 82831390
3-[(4-bromophenyl)methoxy]propanethioamide
CID 82827144
2-[(4-bromophenyl)methoxy]-N-ethylethanamine
CID 62337818
4-[3-(pyridin-4-ylmethoxy)propoxymethyl]pyridine
CID 59757640
1-bromo-4-(2,2-dibromopropoxymethyl)benzene
CID 67833437
(4-bromophenyl)methoxymethyl-trifluoroboranuide
CID 82826221
1-ethyl-4-(3-methoxypropoxymethyl)benzene
CID 160710352

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene?
The IUPAC name of 1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene (CID 101050292) is 1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene.
What is the SMILES notation for 1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene?
The canonical SMILES for 1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene is Brc1ccc(COCCCOCc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene?
The InChIKey is KQFREGPMBWZUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2O2/c18-16-6-2-14(3-7-16)12-20-10-1-11-21-13-15-4-8-17(19)9-5-15/h2-9H,1,10-13H2.
What are the key properties of 1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene?
1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene has a molecular weight of 414.14 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene is sourced from PubChem (CID 101050292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).