1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone

C12H11ClO2 — CID 106795011

IUPAC1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone
SMILESC#CC(C)Oc1ccc(C(C)=O)c(Cl)c1
InChIInChI=1S/C12H11ClO2/c1-4-8(2)15-10-5-6-11(9(3)14)12(13)7-10/h1,5-8H,2-3H3
InChIKeyXGTIKBRAZIECLB-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.94
Rot. Bonds3

About 1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone

1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone (PubChem CID 106795011) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone
PubChem CID106795011
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone
SMILESC#CC(C)Oc1ccc(C(C)=O)c(Cl)c1
InChIInChI=1S/C12H11ClO2/c1-4-8(2)15-10-5-6-11(9(3)14)12(13)7-10/h1,5-8H,2-3H3
InChIKeyXGTIKBRAZIECLB-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-4-(4-chlorophenoxy)phenyl]ethanone
CID 677479
4-but-3-yn-2-yloxybenzoic acid
CID 106794632
2-but-3-yn-2-yloxy-4-chlorobenzoic acid
CID 106795143
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
1-[2-chloro-4-(4-propan-2-ylphenyl)phenyl]ethanone
CID 82771006
1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone
CID 169485230
1-[2-chloro-4,5-di(propan-2-yloxy)phenyl]ethanone
CID 82268179
1-[4-(4-bromo-2,5-dichlorophenoxy)-2-chlorophenyl]ethanone
CID 107658611
3-(4-bromo-3-chlorophenoxy)butan-2-one
CID 130631255
2-chloro-N-(3-methylbutyl)-4-propan-2-yloxybenzamide
CID 142077202
1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone
CID 116792877
propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate
CID 133054468

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone?
The IUPAC name of 1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone (CID 106795011) is 1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone.
What is the SMILES notation for 1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone?
The canonical SMILES for 1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone is C#CC(C)Oc1ccc(C(C)=O)c(Cl)c1.
What is the InChIKey of 1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone?
The InChIKey is XGTIKBRAZIECLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-4-8(2)15-10-5-6-11(9(3)14)12(13)7-10/h1,5-8H,2-3H3.
What are the key properties of 1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone?
1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone has a molecular weight of 222.67 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone is sourced from PubChem (CID 106795011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).