1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone

C13H15ClO2 — CID 66046437

IUPAC1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone
SMILESC=C(CC)COc1ccc(Cl)cc1C(C)=O
InChIInChI=1S/C13H15ClO2/c1-4-9(2)8-16-13-6-5-11(14)7-12(13)10(3)15/h5-7H,2,4,8H2,1,3H3
InChIKeyNKSWQIYLXGLXDZ-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.89
Rot. Bonds5

About 1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone

1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone (PubChem CID 66046437) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone
PubChem CID66046437
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone
SMILESC=C(CC)COc1ccc(Cl)cc1C(C)=O
InChIInChI=1S/C13H15ClO2/c1-4-9(2)8-16-13-6-5-11(14)7-12(13)10(3)15/h5-7H,2,4,8H2,1,3H3
InChIKeyNKSWQIYLXGLXDZ-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.89
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

1-[5-chloro-2-[2-(chloromethyl)prop-2-enoxy]phenyl]ethanone
CID 103066099
4-chloro-2-(2-methylidenebutoxy)benzoic acid
CID 66046369
2-(2-acetyl-4-chlorophenoxy)-N-ethyl-N-methylacetamide
CID 60758125
1-[5-chloro-2-(2-hydroxy-2-methylpropoxy)phenyl]ethanone
CID 62072537
propan-2-yl 2-(2-acetyl-4-chlorophenoxy)acetate
CID 55021490
[5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine
CID 66046375
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 77110847
2-(2-acetyl-4-chlorophenoxy)-N-[(2R)-butan-2-yl]acetamide
CID 7167702
3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid
CID 79623384
1-[5-chloro-2-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 115646908
1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone
CID 115650917
1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanamine
CID 66044710

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone (CID 66046437) is 1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone is C=C(CC)COc1ccc(Cl)cc1C(C)=O.
What is the InChIKey of 1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone?
The InChIKey is NKSWQIYLXGLXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-4-9(2)8-16-13-6-5-11(14)7-12(13)10(3)15/h5-7H,2,4,8H2,1,3H3.
What are the key properties of 1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone?
1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanone has a molecular weight of 238.71 g/mol, XLogP of 3.89, 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-methylidenebutoxy)phenyl]ethanone is sourced from PubChem (CID 66046437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).