phenyl 4,4,4-trichloro-3-hydroxybutanoate

C10H9Cl3O3 — CID 4027551

IUPACphenyl 4,4,4-trichloro-3-hydroxybutanoate
SMILESO=C(CC(O)C(Cl)(Cl)Cl)Oc1ccccc1
InChIInChI=1S/C10H9Cl3O3/c11-10(12,13)8(14)6-9(15)16-7-4-2-1-3-5-7/h1-5,8,14H,6H2
InChIKeyVKRATESLEUXUQB-UHFFFAOYSA-N
MW283.54 g/mol
LogP2.71
Rot. Bonds3

About phenyl 4,4,4-trichloro-3-hydroxybutanoate

phenyl 4,4,4-trichloro-3-hydroxybutanoate (PubChem CID 4027551) has the molecular formula C10H9Cl3O3 and a molecular weight of 283.54 g/mol. Its IUPAC name is phenyl 4,4,4-trichloro-3-hydroxybutanoate.

Molecular Properties

Compound Namephenyl 4,4,4-trichloro-3-hydroxybutanoate
PubChem CID4027551
Molecular FormulaC10H9Cl3O3
Molecular Weight283.54 g/mol
Exact Mass281.96
IUPAC Namephenyl 4,4,4-trichloro-3-hydroxybutanoate
SMILESO=C(CC(O)C(Cl)(Cl)Cl)Oc1ccccc1
InChIInChI=1S/C10H9Cl3O3/c11-10(12,13)8(14)6-9(15)16-7-4-2-1-3-5-7/h1-5,8,14H,6H2
InChIKeyVKRATESLEUXUQB-UHFFFAOYSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-hydroxybutanoate
CID 15128113
phenyl (3S)-3-hydroxy-4,4-dimethyl-5-phenylpentanoate
CID 15401349
4-oxo-4-phenoxy-2-phenylbutanoic acid
CID 70447338
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
diphenyl 2-methylbutanedioate
CID 19419895
phenyl 3-hydroxyheptanoate
CID 174418768
[(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium
CID 171381217
phenyl 2-selanylacetate
CID 174249881
3-oxo-3-phenoxypropanoic acid
CID 3015801
phenyl propanoate
CID 161258381
phenyl (3S)-3-cyclopropyl-4,4,4-trifluorobutanoate
CID 158904220
phenyl 3,5-dimethylheptanoate
CID 142632376

Frequently Asked Questions

What is the IUPAC name of phenyl 4,4,4-trichloro-3-hydroxybutanoate?
The IUPAC name of phenyl 4,4,4-trichloro-3-hydroxybutanoate (CID 4027551) is phenyl 4,4,4-trichloro-3-hydroxybutanoate.
What is the SMILES notation for phenyl 4,4,4-trichloro-3-hydroxybutanoate?
The canonical SMILES for phenyl 4,4,4-trichloro-3-hydroxybutanoate is O=C(CC(O)C(Cl)(Cl)Cl)Oc1ccccc1.
What is the InChIKey of phenyl 4,4,4-trichloro-3-hydroxybutanoate?
The InChIKey is VKRATESLEUXUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3O3/c11-10(12,13)8(14)6-9(15)16-7-4-2-1-3-5-7/h1-5,8,14H,6H2.
What are the key properties of phenyl 4,4,4-trichloro-3-hydroxybutanoate?
phenyl 4,4,4-trichloro-3-hydroxybutanoate has a molecular weight of 283.54 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4,4,4-trichloro-3-hydroxybutanoate is sourced from PubChem (CID 4027551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).