1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone

C11H13ClO4 — CID 21162592

IUPAC1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone
SMILESO=C(CO)c1ccccc1OCC(O)CCl
InChIInChI=1S/C11H13ClO4/c12-5-8(14)7-16-11-4-2-1-3-9(11)10(15)6-13/h1-4,8,13-14H,5-7H2
InChIKeyIHIUSAPTROAYDL-UHFFFAOYSA-N
MW244.67 g/mol
LogP0.84
Rot. Bonds6

About 1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone

1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone (PubChem CID 21162592) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone
PubChem CID21162592
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone
SMILESO=C(CO)c1ccccc1OCC(O)CCl
InChIInChI=1S/C11H13ClO4/c12-5-8(14)7-16-11-4-2-1-3-9(11)10(15)6-13/h1-4,8,13-14H,5-7H2
InChIKeyIHIUSAPTROAYDL-UHFFFAOYSA-N
XLogP0.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone
CID 21162601
(2R)-1-chloro-3-(2-phenylphenoxy)propan-2-ol
CID 124571669
2-[2-(2-hydroxyacetyl)phenoxy]acetic acid
CID 23600039
2-(2,3-dihydroxypropoxy)benzoic acid;hydrate
CID 141305923
2-hydroxy-1-(2-prop-2-enoxyphenyl)ethanone
CID 19910773
1-[2-[(4-chlorophenyl)methoxy]phenyl]-2-hydroxyethanone
CID 141334810
1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone
CID 112560860
1-[2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]ethanone
CID 16807424
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate
CID 142703345
(3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid
CID 54086744
2-bromo-1-[2-(2,2-difluoroethoxy)phenyl]ethanone
CID 99769831

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone?
The IUPAC name of 1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone (CID 21162592) is 1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone.
What is the SMILES notation for 1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone?
The canonical SMILES for 1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone is O=C(CO)c1ccccc1OCC(O)CCl.
What is the InChIKey of 1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone?
The InChIKey is IHIUSAPTROAYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c12-5-8(14)7-16-11-4-2-1-3-9(11)10(15)6-13/h1-4,8,13-14H,5-7H2.
What are the key properties of 1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone?
1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone has a molecular weight of 244.67 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-2-hydroxypropoxy)phenyl]-2-hydroxyethanone is sourced from PubChem (CID 21162592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).