phenacyl 4-methylbenzoate

C16H14O3 — CID 570679

IUPACphenacyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14O3/c1-12-7-9-14(10-8-12)16(18)19-11-15(17)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyCKJMBJBYXLDVMX-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.03
Rot. Bonds4

About phenacyl 4-methylbenzoate

phenacyl 4-methylbenzoate (PubChem CID 570679) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is phenacyl 4-methylbenzoate.

Molecular Properties

Compound Namephenacyl 4-methylbenzoate
PubChem CID570679
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Namephenacyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14O3/c1-12-7-9-14(10-8-12)16(18)19-11-15(17)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyCKJMBJBYXLDVMX-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenacyl 4-methylbenzoate?
The IUPAC name of phenacyl 4-methylbenzoate (CID 570679) is phenacyl 4-methylbenzoate.
What is the SMILES notation for phenacyl 4-methylbenzoate?
The canonical SMILES for phenacyl 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2ccccc2)cc1.
What is the InChIKey of phenacyl 4-methylbenzoate?
The InChIKey is CKJMBJBYXLDVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-12-7-9-14(10-8-12)16(18)19-11-15(17)13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of phenacyl 4-methylbenzoate?
phenacyl 4-methylbenzoate has a molecular weight of 254.28 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-methylbenzoate is sourced from PubChem (CID 570679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).