phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate

C18H17ClO4 — CID 782046

IUPACphenacyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H17ClO4/c1-18(2,23-15-10-8-14(19)9-11-15)17(21)22-12-16(20)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyYGRKRFXYRFXKAS-UHFFFAOYSA-N
MW332.78 g/mol
LogP3.92
Rot. Bonds6

About phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate

phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 782046) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Namephenacyl 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID782046
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Namephenacyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H17ClO4/c1-18(2,23-15-10-8-14(19)9-11-15)17(21)22-12-16(20)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyYGRKRFXYRFXKAS-UHFFFAOYSA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate 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-(1H-indol-3-yl)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762712
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 9200072
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7324879
[2-(cyclopropylamino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762853
methyl 2-[[2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyacetyl]amino]benzoate
CID 7951075
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762705
(2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 524789
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762816

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate (CID 782046) is phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is YGRKRFXYRFXKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-18(2,23-15-10-8-14(19)9-11-15)17(21)22-12-16(20)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3.
What are the key properties of phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate?
phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 332.78 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 782046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).