methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate

C15H15BrO3 — CID 170467063

IUPACmethyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(C#CCCBr)cc1
InChIInChI=1S/C15H15BrO3/c1-19-15(18)10-9-14(17)13-7-5-12(6-8-13)4-2-3-11-16/h5-8H,3,9-11H2,1H3
InChIKeyZBVSDBQXSKENCG-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.96
Rot. Bonds5

About methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate

methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate (PubChem CID 170467063) has the molecular formula C15H15BrO3 and a molecular weight of 323.19 g/mol. Its IUPAC name is methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate
PubChem CID170467063
Molecular FormulaC15H15BrO3
Molecular Weight323.19 g/mol
Exact Mass322.02
IUPAC Namemethyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(C#CCCBr)cc1
InChIInChI=1S/C15H15BrO3/c1-19-15(18)10-9-14(17)13-7-5-12(6-8-13)4-2-3-11-16/h5-8H,3,9-11H2,1H3
InChIKeyZBVSDBQXSKENCG-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoate
CID 170470451
2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170466552
4-[4-(4-methoxy-4-oxobut-1-ynyl)phenyl]-4-oxobutanoic acid
CID 170470401
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one
CID 170466655
methyl 4-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]-4-oxobutanoate
CID 170461728
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256
methyl 4-oxo-4-(4-propylphenyl)butanoate
CID 82116427
4-(4-chlorophenyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide
CID 90548870
methyl 4-[4-(dimethylcarbamoylsulfanyl)phenyl]-4-oxobutanoate
CID 14211171

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate (CID 170467063) is methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(C#CCCBr)cc1.
What is the InChIKey of methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate?
The InChIKey is ZBVSDBQXSKENCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO3/c1-19-15(18)10-9-14(17)13-7-5-12(6-8-13)4-2-3-11-16/h5-8H,3,9-11H2,1H3.
What are the key properties of methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate?
methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate has a molecular weight of 323.19 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 170467063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).