(4-methylphenyl) benzoate

C14H12O2 — CID 11962

IUPAC(4-methylphenyl) benzoate
SMILESCc1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyLLRZUDIHEZXFGV-UHFFFAOYSA-N
MW212.25 g/mol
LogP3.21
Rot. Bonds2

About (4-methylphenyl) benzoate

(4-methylphenyl) benzoate (PubChem CID 11962) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is (4-methylphenyl) benzoate.

Molecular Properties

Compound Name(4-methylphenyl) benzoate
PubChem CID11962
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Name(4-methylphenyl) benzoate
SMILESCc1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyLLRZUDIHEZXFGV-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methylphenyl) benzoate 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

Aspirin
CID 2244
3-Phenoxybenzoic acid
CID 19539
Salsalate
CID 5161
6-Methylcoumarin
CID 7092
Phenyl Salicylate
CID 8361
Flavone
CID 10680
3-Phenoxybenzaldehyde
CID 38284
4'-Methoxyacetophenone
CID 7476
4-Methoxybenzaldehyde
CID 31244
4-Methylphenyl acetate
CID 8797
Eugenyl benzoate
CID 62362
Methyl anisate
CID 8499

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) benzoate?
The IUPAC name of (4-methylphenyl) benzoate (CID 11962) is (4-methylphenyl) benzoate.
What is the SMILES notation for (4-methylphenyl) benzoate?
The canonical SMILES for (4-methylphenyl) benzoate is Cc1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl) benzoate?
The InChIKey is LLRZUDIHEZXFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2/c1-11-7-9-13(10-8-11)16-14(15)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of (4-methylphenyl) benzoate?
(4-methylphenyl) benzoate has a molecular weight of 212.25 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) benzoate is sourced from PubChem (CID 11962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).