5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one

C23H37BrO4 — CID 57062708

IUPAC5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one
SMILESCOCCOCOc1c(C(C)(C)C)cc(CC(=O)CCCBr)cc1C(C)(C)C
InChIInChI=1S/C23H37BrO4/c1-22(2,3)19-14-17(13-18(25)9-8-10-24)15-20(23(4,5)6)21(19)28-16-27-12-11-26-7/h14-15H,8-13,16H2,1-7H3
InChIKeyAZARCIZIJPXLAT-UHFFFAOYSA-N
MW457.45 g/mol
LogP5.57
Rot. Bonds11

About 5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one

5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one (PubChem CID 57062708) has the molecular formula C23H37BrO4 and a molecular weight of 457.45 g/mol. Its IUPAC name is 5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one.

Molecular Properties

Compound Name5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one
PubChem CID57062708
Molecular FormulaC23H37BrO4
Molecular Weight457.45 g/mol
Exact Mass456.19
IUPAC Name5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one
SMILESCOCCOCOc1c(C(C)(C)C)cc(CC(=O)CCCBr)cc1C(C)(C)C
InChIInChI=1S/C23H37BrO4/c1-22(2,3)19-14-17(13-18(25)9-8-10-24)15-20(23(4,5)6)21(19)28-16-27-12-11-26-7/h14-15H,8-13,16H2,1-7H3
InChIKeyAZARCIZIJPXLAT-UHFFFAOYSA-N
XLogP5.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one?
The IUPAC name of 5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one (CID 57062708) is 5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one.
What is the SMILES notation for 5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one?
The canonical SMILES for 5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one is COCCOCOc1c(C(C)(C)C)cc(CC(=O)CCCBr)cc1C(C)(C)C.
What is the InChIKey of 5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one?
The InChIKey is AZARCIZIJPXLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrO4/c1-22(2,3)19-14-17(13-18(25)9-8-10-24)15-20(23(4,5)6)21(19)28-16-27-12-11-26-7/h14-15H,8-13,16H2,1-7H3.
What are the key properties of 5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one?
5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one has a molecular weight of 457.45 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]pentan-2-one is sourced from PubChem (CID 57062708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).