1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone

C12H12Cl2O2 — CID 103066099

IUPAC1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone
SMILESC=C(CCl)COc1ccc(Cl)cc1C(C)=O
InChIInChI=1S/C12H12Cl2O2/c1-8(6-13)7-16-12-4-3-10(14)5-11(12)9(2)15/h3-5H,1,6-7H2,2H3
InChIKeyBOQYMTPWWXWILF-UHFFFAOYSA-N
MW259.13 g/mol
LogP3.72
Rot. Bonds5

About 1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone

1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone (PubChem CID 103066099) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone
PubChem CID103066099
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Name1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone
SMILESC=C(CCl)COc1ccc(Cl)cc1C(C)=O
InChIInChI=1S/C12H12Cl2O2/c1-8(6-13)7-16-12-4-3-10(14)5-11(12)9(2)15/h3-5H,1,6-7H2,2H3
InChIKeyBOQYMTPWWXWILF-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone
CID 66046437
4-chloro-1-[2-(chloromethyl)prop-2-enoxy]-2-methylbenzene
CID 103065950
1-[5-chloro-2-(2-hydroxy-2-methylpropoxy)phenyl]ethanone
CID 62072537
propan-2-yl 2-(2-acetyl-4-chlorophenoxy)acetate
CID 55021490
2-(2-acetyl-4-chlorophenoxy)-N-ethyl-N-methylacetamide
CID 60758125
3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid
CID 79623384
1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone
CID 107715578
2-(2-acetyl-4-chlorophenoxy)-N-(3,4-dimethylphenyl)acetamide
CID 7167750
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
1-[5-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 104563243
2-(2-acetyl-4-chlorophenoxy)-N-[(2R)-butan-2-yl]acetamide
CID 7167702
1-[5-chloro-2-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 115646908

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone (CID 103066099) is 1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone is C=C(CCl)COc1ccc(Cl)cc1C(C)=O.
What is the InChIKey of 1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone?
The InChIKey is BOQYMTPWWXWILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O2/c1-8(6-13)7-16-12-4-3-10(14)5-11(12)9(2)15/h3-5H,1,6-7H2,2H3.
What are the key properties of 1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone?
1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone has a molecular weight of 259.13 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone is sourced from PubChem (CID 103066099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).