1-(4-but-2-enoxy-3-chlorophenyl)ethanone

C12H13ClO2 — CID 76977275

IUPAC1-(4-but-2-enoxy-3-chlorophenyl)ethanone
SMILESCC=CCOc1ccc(C(C)=O)cc1Cl
InChIInChI=1S/C12H13ClO2/c1-3-4-7-15-12-6-5-10(9(2)14)8-11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyKEVQIUULZJRHLC-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.50
Rot. Bonds4

About 1-(4-but-2-enoxy-3-chlorophenyl)ethanone

1-(4-but-2-enoxy-3-chlorophenyl)ethanone (PubChem CID 76977275) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-(4-but-2-enoxy-3-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-but-2-enoxy-3-chlorophenyl)ethanone
PubChem CID76977275
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name1-(4-but-2-enoxy-3-chlorophenyl)ethanone
SMILESCC=CCOc1ccc(C(C)=O)cc1Cl
InChIInChI=1S/C12H13ClO2/c1-3-4-7-15-12-6-5-10(9(2)14)8-11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyKEVQIUULZJRHLC-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 13400547
4-but-2-enoxy-3-chlorobenzaldehyde
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CID 99578755
1-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]ethanone
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1-(3-chloro-4-octoxyphenyl)ethanone
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1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone
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1-[3-chloro-4-[(2,3-dichlorophenyl)methoxy]phenyl]ethanone
CID 107306491
1-[4-(2-butoxyethoxy)-3-chlorophenyl]ethanone
CID 55132462
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]ethanone
CID 63532509
4-(4-acetyl-2-methoxyphenoxy)-N'-[4-(2,4-dichlorophenoxy)butanoyl]butanehydrazide
CID 55741701
1-[3-chloro-4-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanone
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CID 113389865

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-2-enoxy-3-chlorophenyl)ethanone?
The IUPAC name of 1-(4-but-2-enoxy-3-chlorophenyl)ethanone (CID 76977275) is 1-(4-but-2-enoxy-3-chlorophenyl)ethanone.
What is the SMILES notation for 1-(4-but-2-enoxy-3-chlorophenyl)ethanone?
The canonical SMILES for 1-(4-but-2-enoxy-3-chlorophenyl)ethanone is CC=CCOc1ccc(C(C)=O)cc1Cl.
What is the InChIKey of 1-(4-but-2-enoxy-3-chlorophenyl)ethanone?
The InChIKey is KEVQIUULZJRHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-3-4-7-15-12-6-5-10(9(2)14)8-11(12)13/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(4-but-2-enoxy-3-chlorophenyl)ethanone?
1-(4-but-2-enoxy-3-chlorophenyl)ethanone has a molecular weight of 224.69 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-2-enoxy-3-chlorophenyl)ethanone is sourced from PubChem (CID 76977275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).