dipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate

C17H17BrK2O4 — CID 157345780

IUPACdipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate
SMILESBrc1ccc(OCCCCc2ccccc2)cc1.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C16H17BrO.CH2O3.2K/c17-15-9-11-16(12-10-15)18-13-5-4-8-14-6-2-1-3-7-14;2-1(3)4;;/h1-3,6-7,9-12H,4-5,8,13H2;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyBGYICXKLUPTLJD-UHFFFAOYSA-L
MW443.42 g/mol
LogP-3.59
Rot. Bonds6

About dipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate

dipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate (PubChem CID 157345780) has the molecular formula C17H17BrK2O4 and a molecular weight of 443.42 g/mol. Its IUPAC name is dipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate.

Molecular Properties

Compound Namedipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate
PubChem CID157345780
Molecular FormulaC17H17BrK2O4
Molecular Weight443.42 g/mol
Exact Mass441.96
IUPAC Namedipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate
SMILESBrc1ccc(OCCCCc2ccccc2)cc1.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C16H17BrO.CH2O3.2K/c17-15-9-11-16(12-10-15)18-13-5-4-8-14-6-2-1-3-7-14;2-1(3)4;;/h1-3,6-7,9-12H,4-5,8,13H2;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyBGYICXKLUPTLJD-UHFFFAOYSA-L
XLogP-3.59
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 5-3.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-phenylbutoxy)benzamide
CID 11963163
4-(5-phenylpentoxy)benzamide
CID 142267536
1-[4-[3-(4-bromophenoxy)propoxy]phenyl]-4-phenylbutan-1-ol
CID 19382498
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747
(E)-2-cyano-3-[4-(3-phenylpropoxy)phenyl]prop-2-enoate
CID 23121230
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
2-[4-(5-phenylpentoxy)phenyl]ethanamine
CID 22929603
2-(4-bromophenoxy)-N-(3-phenoxypropyl)acetamide
CID 9245994
N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine
CID 89281693

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate?
The IUPAC name of dipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate (CID 157345780) is dipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate.
What is the SMILES notation for dipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate?
The canonical SMILES for dipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate is Brc1ccc(OCCCCc2ccccc2)cc1.O=C([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate?
The InChIKey is BGYICXKLUPTLJD-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H17BrO.CH2O3.2K/c17-15-9-11-16(12-10-15)18-13-5-4-8-14-6-2-1-3-7-14;2-1(3)4;;/h1-3,6-7,9-12H,4-5,8,13H2;(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of dipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate?
dipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate has a molecular weight of 443.42 g/mol, XLogP of -3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-bromo-4-(4-phenylbutoxy)benzene;carbonate is sourced from PubChem (CID 157345780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).