1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one

C13H15ClO2 — CID 105107899

IUPAC1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one
SMILESO=C(CCC1CC1)COc1cccc(Cl)c1
InChIInChI=1S/C13H15ClO2/c14-11-2-1-3-13(8-11)16-9-12(15)7-6-10-4-5-10/h1-3,8,10H,4-7,9H2
InChIKeyRPTNGBSCXGGLDQ-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.48
Rot. Bonds6

About 1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one

1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one (PubChem CID 105107899) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one
PubChem CID105107899
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one
SMILESO=C(CCC1CC1)COc1cccc(Cl)c1
InChIInChI=1S/C13H15ClO2/c14-11-2-1-3-13(8-11)16-9-12(15)7-6-10-4-5-10/h1-3,8,10H,4-7,9H2
InChIKeyRPTNGBSCXGGLDQ-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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lithium 2-(3-chlorophenoxy)acetate
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2-(3-chlorophenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
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2-[1-[2-(3-chlorophenoxy)acetyl]piperidin-4-yl]acetic acid
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2-(3-chlorophenoxy)-N-(4-hydroxycyclohexyl)acetamide
CID 43388716
phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 80669972
2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride
CID 70511499
2-(3-chlorophenoxy)-N-(3-chloropropyl)-N-cyclobutylacetamide
CID 102872110
2-(3-chlorophenoxy)-1-(2-ethylcyclohexyl)ethanone
CID 105102408

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one?
The IUPAC name of 1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one (CID 105107899) is 1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one.
What is the SMILES notation for 1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one?
The canonical SMILES for 1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one is O=C(CCC1CC1)COc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one?
The InChIKey is RPTNGBSCXGGLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c14-11-2-1-3-13(8-11)16-9-12(15)7-6-10-4-5-10/h1-3,8,10H,4-7,9H2.
What are the key properties of 1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one?
1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one has a molecular weight of 238.71 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenoxy)-4-cyclopropylbutan-2-one is sourced from PubChem (CID 105107899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).