phenyl 3-oxo-4-phenoxybutanoate;hydrochloride

C16H15ClO4 — CID 172718464

IUPACphenyl 3-oxo-4-phenoxybutanoate;hydrochloride
SMILESCl.O=C(COc1ccccc1)CC(=O)Oc1ccccc1
InChIInChI=1S/C16H14O4.ClH/c17-13(12-19-14-7-3-1-4-8-14)11-16(18)20-15-9-5-2-6-10-15;/h1-10H,11-12H2;1H
InChIKeyGEHOCSQQZBKAFQ-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.05
Rot. Bonds6

About phenyl 3-oxo-4-phenoxybutanoate;hydrochloride

phenyl 3-oxo-4-phenoxybutanoate;hydrochloride (PubChem CID 172718464) has the molecular formula C16H15ClO4 and a molecular weight of 306.75 g/mol. Its IUPAC name is phenyl 3-oxo-4-phenoxybutanoate;hydrochloride.

Molecular Properties

Compound Namephenyl 3-oxo-4-phenoxybutanoate;hydrochloride
PubChem CID172718464
Molecular FormulaC16H15ClO4
Molecular Weight306.75 g/mol
Exact Mass306.07
IUPAC Namephenyl 3-oxo-4-phenoxybutanoate;hydrochloride
SMILESCl.O=C(COc1ccccc1)CC(=O)Oc1ccccc1
InChIInChI=1S/C16H14O4.ClH/c17-13(12-19-14-7-3-1-4-8-14)11-16(18)20-15-9-5-2-6-10-15;/h1-10H,11-12H2;1H
InChIKeyGEHOCSQQZBKAFQ-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-3-phenoxypropanoic acid
CID 3015801
phenyl 2-(4-ethylphenoxy)acetate
CID 19178986
1-(2-fluorophenyl)-3-phenoxypropan-2-one
CID 43799913
2-phenoxyacetic acid;titanium
CID 174896747
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
ethane;phenyl 3-oxo-3-phenylpropanoate
CID 91400394
phenyl 5-phenoxypentanoate
CID 54534861
2-phenoxyacetic acid;phenyl acetate
CID 160680696
1-phenoxypent-4-en-2-one
CID 62716371
(2-oxo-3-phenoxypropyl)phosphonic acid
CID 22768553
phenyl 2-selanylacetate
CID 174249881
phenyl propanoate
CID 161258381

Frequently Asked Questions

What is the IUPAC name of phenyl 3-oxo-4-phenoxybutanoate;hydrochloride?
The IUPAC name of phenyl 3-oxo-4-phenoxybutanoate;hydrochloride (CID 172718464) is phenyl 3-oxo-4-phenoxybutanoate;hydrochloride.
What is the SMILES notation for phenyl 3-oxo-4-phenoxybutanoate;hydrochloride?
The canonical SMILES for phenyl 3-oxo-4-phenoxybutanoate;hydrochloride is Cl.O=C(COc1ccccc1)CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-oxo-4-phenoxybutanoate;hydrochloride?
The InChIKey is GEHOCSQQZBKAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4.ClH/c17-13(12-19-14-7-3-1-4-8-14)11-16(18)20-15-9-5-2-6-10-15;/h1-10H,11-12H2;1H.
What are the key properties of phenyl 3-oxo-4-phenoxybutanoate;hydrochloride?
phenyl 3-oxo-4-phenoxybutanoate;hydrochloride has a molecular weight of 306.75 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-oxo-4-phenoxybutanoate;hydrochloride is sourced from PubChem (CID 172718464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).