1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene

C14H22BrO3P — CID 6424738

IUPAC1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene
SMILESCCCCOP(=O)(CCCC)Oc1ccc(Br)cc1
InChIInChI=1S/C14H22BrO3P/c1-3-5-11-17-19(16,12-6-4-2)18-14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3
InChIKeyCRNIEIAFYUDOLG-UHFFFAOYSA-N
MW349.20 g/mol
LogP5.64
Rot. Bonds9

About 1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene

1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene (PubChem CID 6424738) has the molecular formula C14H22BrO3P and a molecular weight of 349.20 g/mol. Its IUPAC name is 1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene.

Molecular Properties

Compound Name1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene
PubChem CID6424738
Molecular FormulaC14H22BrO3P
Molecular Weight349.20 g/mol
Exact Mass348.05
IUPAC Name1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene
SMILESCCCCOP(=O)(CCCC)Oc1ccc(Br)cc1
InChIInChI=1S/C14H22BrO3P/c1-3-5-11-17-19(16,12-6-4-2)18-14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3
InChIKeyCRNIEIAFYUDOLG-UHFFFAOYSA-N
XLogP5.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.20
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[butyl(octoxy)phosphoryl]oxy-4-methoxybenzene
CID 91743724
1-[butoxy(butyl)phosphoryl]oxy-4-(2-phenylpropan-2-yl)benzene
CID 91744206
1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345
4-[butyl(propoxy)phosphoryl]oxy-1,2-dimethylbenzene
CID 91711632
1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene
CID 91736556
1-[butyl(4-methylpentoxy)phosphoryl]oxy-3-chlorobenzene
CID 91738581
1-[butoxy(butyl)phosphoryl]oxyheptane
CID 88847148
1-ethoxy-4-[pent-4-enoxy(pent-4-enyl)phosphoryl]oxybenzene
CID 160510858
2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene
CID 6425620
[butyl(methoxy)phosphoryl]oxybenzene
CID 125474824
2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene
CID 6425613
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene?
The IUPAC name of 1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene (CID 6424738) is 1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene.
What is the SMILES notation for 1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene?
The canonical SMILES for 1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene is CCCCOP(=O)(CCCC)Oc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene?
The InChIKey is CRNIEIAFYUDOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrO3P/c1-3-5-11-17-19(16,12-6-4-2)18-14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of 1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene?
1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene has a molecular weight of 349.20 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[butoxy(butyl)phosphoryl]oxybenzene is sourced from PubChem (CID 6424738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).