3-oxo-2-phenylmethoxybutanoyl chloride

C11H11ClO3 — CID 175519771

IUPAC3-oxo-2-phenylmethoxybutanoyl chloride
SMILESCC(=O)C(OCc1ccccc1)C(=O)Cl
InChIInChI=1S/C11H11ClO3/c1-8(13)10(11(12)14)15-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyYOCFQDNBKFUBHP-UHFFFAOYSA-N
MW226.66 g/mol
LogP1.93
Rot. Bonds5

About 3-oxo-2-phenylmethoxybutanoyl chloride

3-oxo-2-phenylmethoxybutanoyl chloride (PubChem CID 175519771) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 3-oxo-2-phenylmethoxybutanoyl chloride.

Molecular Properties

Compound Name3-oxo-2-phenylmethoxybutanoyl chloride
PubChem CID175519771
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name3-oxo-2-phenylmethoxybutanoyl chloride
SMILESCC(=O)C(OCc1ccccc1)C(=O)Cl
InChIInChI=1S/C11H11ClO3/c1-8(13)10(11(12)14)15-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyYOCFQDNBKFUBHP-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
(3R)-5-methyl-3-phenylmethoxyhexan-2-one
CID 11042263
benzyl 2-chloro-3-oxobutanoate
CID 10922235
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
4-hydroxy-4-phenylmethoxybutan-2-one
CID 130149628
[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
5,5,5-trichloro-4-phenylmethoxypentan-2-one
CID 23726238
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
acetic acid;phenylmethoxymethylbenzene
CID 175214238
2-phenylmethoxybutanoic acid
CID 11816388
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
(4S,5R)-4-hydroxy-6-phenyl-5-phenylmethoxyhexan-2-one
CID 102255355

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenylmethoxybutanoyl chloride?
The IUPAC name of 3-oxo-2-phenylmethoxybutanoyl chloride (CID 175519771) is 3-oxo-2-phenylmethoxybutanoyl chloride.
What is the SMILES notation for 3-oxo-2-phenylmethoxybutanoyl chloride?
The canonical SMILES for 3-oxo-2-phenylmethoxybutanoyl chloride is CC(=O)C(OCc1ccccc1)C(=O)Cl.
What is the InChIKey of 3-oxo-2-phenylmethoxybutanoyl chloride?
The InChIKey is YOCFQDNBKFUBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-8(13)10(11(12)14)15-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3.
What are the key properties of 3-oxo-2-phenylmethoxybutanoyl chloride?
3-oxo-2-phenylmethoxybutanoyl chloride has a molecular weight of 226.66 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenylmethoxybutanoyl chloride is sourced from PubChem (CID 175519771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).