1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one

C13H13ClO — CID 170468037

IUPAC1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(C#CCCCl)c1
InChIInChI=1S/C13H13ClO/c1-2-13(15)12-8-5-7-11(10-12)6-3-4-9-14/h5,7-8,10H,2,4,9H2,1H3
InChIKeyPDRLZVJJAMLMJB-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.26
Rot. Bonds3

About 1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one

1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one (PubChem CID 170468037) has the molecular formula C13H13ClO and a molecular weight of 220.70 g/mol. Its IUPAC name is 1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one
PubChem CID170468037
Molecular FormulaC13H13ClO
Molecular Weight220.70 g/mol
Exact Mass220.07
IUPAC Name1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(C#CCCCl)c1
InChIInChI=1S/C13H13ClO/c1-2-13(15)12-8-5-7-11(10-12)6-3-4-9-14/h5,7-8,10H,2,4,9H2,1H3
InChIKeyPDRLZVJJAMLMJB-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile
CID 170468388
[3-(4-chlorobut-1-ynyl)phenyl]urea
CID 170468092
3-(4-carboxybut-1-ynyl)benzoic acid
CID 11031303
3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline
CID 170467787
1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170464206
ethyl 3-[4-(methylamino)but-1-ynyl]benzoate
CID 170464840
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-(4-chlorobut-1-ynyl)-3-(methoxymethoxy)benzene
CID 65364467
2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid
CID 170467973
4-(4-chlorobut-1-ynyl)-2-ethylaniline
CID 170467779
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170465149
3-(4-hydroxybut-1-ynyl)-N-methyl-N-propan-2-ylbenzamide
CID 54922026

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one?
The IUPAC name of 1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one (CID 170468037) is 1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one is CCC(=O)c1cccc(C#CCCCl)c1.
What is the InChIKey of 1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one?
The InChIKey is PDRLZVJJAMLMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO/c1-2-13(15)12-8-5-7-11(10-12)6-3-4-9-14/h5,7-8,10H,2,4,9H2,1H3.
What are the key properties of 1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one?
1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one has a molecular weight of 220.70 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one is sourced from PubChem (CID 170468037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).