[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate

C18H17ClO3 — CID 4024551

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
SMILESCc1ccc(C(=O)C(C)OC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClO3/c1-12-3-7-15(8-4-12)18(21)13(2)22-17(20)11-14-5-9-16(19)10-6-14/h3-10,13H,11H2,1-2H3
InChIKeyZZZUADNCXIKDGE-UHFFFAOYSA-N
MW316.78 g/mol
LogP4.01
Rot. Bonds5

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate (PubChem CID 4024551) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
PubChem CID4024551
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
SMILESCc1ccc(C(=O)C(C)OC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClO3/c1-12-3-7-15(8-4-12)18(21)13(2)22-17(20)11-14-5-9-16(19)10-6-14/h3-10,13H,11H2,1-2H3
InChIKeyZZZUADNCXIKDGE-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878798
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750311
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063158
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 46827079
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 7704381
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 42034256
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)propan-1-one
CID 115569366
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426385
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 8522923
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]benzoate
CID 1217838
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 2926303
[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 40747138

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate (CID 4024551) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate is Cc1ccc(C(=O)C(C)OC(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate?
The InChIKey is ZZZUADNCXIKDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-12-3-7-15(8-4-12)18(21)13(2)22-17(20)11-14-5-9-16(19)10-6-14/h3-10,13H,11H2,1-2H3.
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate has a molecular weight of 316.78 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 4024551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).