phenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate

C19H17ClO3 — CID 55312475

IUPACphenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(Cl)cc2)CCC1)c1ccccc1
InChIInChI=1S/C19H17ClO3/c20-16-9-7-15(8-10-16)19(11-4-12-19)18(22)23-13-17(21)14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2
InChIKeyGQNOVTSXBUTKOW-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.19
Rot. Bonds5

About phenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate

phenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate (PubChem CID 55312475) has the molecular formula C19H17ClO3 and a molecular weight of 328.80 g/mol. Its IUPAC name is phenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namephenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate
PubChem CID55312475
Molecular FormulaC19H17ClO3
Molecular Weight328.80 g/mol
Exact Mass328.09
IUPAC Namephenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(Cl)cc2)CCC1)c1ccccc1
InChIInChI=1S/C19H17ClO3/c20-16-9-7-15(8-10-16)19(11-4-12-19)18(22)23-13-17(21)14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2
InChIKeyGQNOVTSXBUTKOW-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-chlorophenyl)-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
CID 155946371
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 16520238
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 9107006
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 17412643
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 4239981
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 7434436
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589291
[2-(ethylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566919
[2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588474
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2353566
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
[2-(methylcarbamoylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566951

Frequently Asked Questions

What is the IUPAC name of phenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of phenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate (CID 55312475) is phenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for phenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for phenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate is O=C(COC(=O)C1(c2ccc(Cl)cc2)CCC1)c1ccccc1.
What is the InChIKey of phenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate?
The InChIKey is GQNOVTSXBUTKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO3/c20-16-9-7-15(8-10-16)19(11-4-12-19)18(22)23-13-17(21)14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2.
What are the key properties of phenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate?
phenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate has a molecular weight of 328.80 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 1-(4-chlorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 55312475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).