3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one

C15H21BrO4 — CID 155920369

IUPAC3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one
SMILESCCOC(OCC)C(=O)Cc1ccc(OCCBr)cc1
InChIInChI=1S/C15H21BrO4/c1-3-18-15(19-4-2)14(17)11-12-5-7-13(8-6-12)20-10-9-16/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyKAEFVXWVCDCGAC-UHFFFAOYSA-N
MW345.23 g/mol
LogP2.97
Rot. Bonds10

About 3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one

3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one (PubChem CID 155920369) has the molecular formula C15H21BrO4 and a molecular weight of 345.23 g/mol. Its IUPAC name is 3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one.

Molecular Properties

Compound Name3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one
PubChem CID155920369
Molecular FormulaC15H21BrO4
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Name3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one
SMILESCCOC(OCC)C(=O)Cc1ccc(OCCBr)cc1
InChIInChI=1S/C15H21BrO4/c1-3-18-15(19-4-2)14(17)11-12-5-7-13(8-6-12)20-10-9-16/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyKAEFVXWVCDCGAC-UHFFFAOYSA-N
XLogP2.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-diethoxy-3-(4-propan-2-ylphenyl)propan-2-one
CID 79494965
1-[4-(2-bromoethoxy)phenyl]propan-2-amine
CID 170864441
1-(2-bromoethoxy)-4-pentan-3-yloxybenzene
CID 15239123
1,1-diethoxy-3-(5-ethylthiophen-2-yl)propan-2-one
CID 79495454
3-ethoxy-1-(4-iodophenyl)butan-2-one
CID 58079389
1-(4-butoxyphenyl)-3-hydroxypropan-2-one
CID 58028393
2-(4-pentoxyphenyl)acetate
CID 7009494
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
ethyl 2-[4-(3-aminopropoxy)phenyl]acetate
CID 162639938
1,1-diethoxypropan-2-one;1,1-diethoxy-3-pyridin-4-ylpropan-2-one;4-methylpyridine
CID 167574415
2-ethoxy-4-(4-propylphenoxy)butanoic acid
CID 63075186
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one?
The IUPAC name of 3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one (CID 155920369) is 3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one.
What is the SMILES notation for 3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one?
The canonical SMILES for 3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one is CCOC(OCC)C(=O)Cc1ccc(OCCBr)cc1.
What is the InChIKey of 3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one?
The InChIKey is KAEFVXWVCDCGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO4/c1-3-18-15(19-4-2)14(17)11-12-5-7-13(8-6-12)20-10-9-16/h5-8,15H,3-4,9-11H2,1-2H3.
What are the key properties of 3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one?
3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one has a molecular weight of 345.23 g/mol, XLogP of 2.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromoethoxy)phenyl]-1,1-diethoxypropan-2-one is sourced from PubChem (CID 155920369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).