1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone

C13H17ClO4 — CID 113389865

IUPAC1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
SMILESCCOCC(O)COc1ccc(C(C)=O)cc1Cl
InChIInChI=1S/C13H17ClO4/c1-3-17-7-11(16)8-18-13-5-4-10(9(2)15)6-12(13)14/h4-6,11,16H,3,7-8H2,1-2H3
InChIKeyRXFWEYOETLPKRX-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.32
Rot. Bonds7

About 1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone

1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone (PubChem CID 113389865) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
PubChem CID113389865
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
SMILESCCOCC(O)COc1ccc(C(C)=O)cc1Cl
InChIInChI=1S/C13H17ClO4/c1-3-17-7-11(16)8-18-13-5-4-10(9(2)15)6-12(13)14/h4-6,11,16H,3,7-8H2,1-2H3
InChIKeyRXFWEYOETLPKRX-UHFFFAOYSA-N
XLogP2.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 63934576
1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
CID 63931560
1-(4-acetyl-2-chlorophenoxy)butan-2-one
CID 99578755
2-(4-acetyl-2-chlorophenoxy)acetic acid
CID 13400547
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
1-[4-(2-butoxyethoxy)-3-chlorophenyl]ethanone
CID 55132462
2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 106500831
3-chloro-4-[(2R)-2,3-dihydroxypropoxy]benzamide
CID 69145581
1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone
CID 112568355
1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione
CID 82287879
1-(4-but-2-enoxy-3-chlorophenyl)ethanone
CID 76977275
(2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol
CID 129402931

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone?
The IUPAC name of 1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone (CID 113389865) is 1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone is CCOCC(O)COc1ccc(C(C)=O)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone?
The InChIKey is RXFWEYOETLPKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-3-17-7-11(16)8-18-13-5-4-10(9(2)15)6-12(13)14/h4-6,11,16H,3,7-8H2,1-2H3.
What are the key properties of 1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone?
1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone has a molecular weight of 272.73 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone is sourced from PubChem (CID 113389865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).