ethyl 3-(4-methylphenyl)benzoate

C16H16O2 — CID 10728754

IUPACethyl 3-(4-methylphenyl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C)cc2)c1
InChIInChI=1S/C16H16O2/c1-3-18-16(17)15-6-4-5-14(11-15)13-9-7-12(2)8-10-13/h4-11H,3H2,1-2H3
InChIKeyTZTGMLCLIDUPQB-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.84
Rot. Bonds3

About ethyl 3-(4-methylphenyl)benzoate

ethyl 3-(4-methylphenyl)benzoate (PubChem CID 10728754) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)benzoate
PubChem CID10728754
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Nameethyl 3-(4-methylphenyl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C)cc2)c1
InChIInChI=1S/C16H16O2/c1-3-18-16(17)15-6-4-5-14(11-15)13-9-7-12(2)8-10-13/h4-11H,3H2,1-2H3
InChIKeyTZTGMLCLIDUPQB-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)benzoate?
The IUPAC name of ethyl 3-(4-methylphenyl)benzoate (CID 10728754) is ethyl 3-(4-methylphenyl)benzoate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)benzoate?
The canonical SMILES for ethyl 3-(4-methylphenyl)benzoate is CCOC(=O)c1cccc(-c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 3-(4-methylphenyl)benzoate?
The InChIKey is TZTGMLCLIDUPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-3-18-16(17)15-6-4-5-14(11-15)13-9-7-12(2)8-10-13/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)benzoate?
ethyl 3-(4-methylphenyl)benzoate has a molecular weight of 240.30 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)benzoate is sourced from PubChem (CID 10728754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).