phenyl 2-acetylbenzoate

C15H12O3 — CID 102060857

IUPACphenyl 2-acetylbenzoate
SMILESCC(=O)c1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C15H12O3/c1-11(16)13-9-5-6-10-14(13)15(17)18-12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyQATGTPIAEBCRBT-UHFFFAOYSA-N
MW240.26 g/mol
LogP3.11
Rot. Bonds3

About phenyl 2-acetylbenzoate

phenyl 2-acetylbenzoate (PubChem CID 102060857) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is phenyl 2-acetylbenzoate.

Molecular Properties

Compound Namephenyl 2-acetylbenzoate
PubChem CID102060857
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Namephenyl 2-acetylbenzoate
SMILESCC(=O)c1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C15H12O3/c1-11(16)13-9-5-6-10-14(13)15(17)18-12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyQATGTPIAEBCRBT-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
phenyl 2-acetyl-6-aminobenzoate
CID 58782447
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
2-phenoxycarbonylbenzoic acid;phosphoric acid
CID 70523982
phenyl 2-iodobenzoate
CID 11416063
formaldehyde;phenyl 2-hydroxybenzoate
CID 70193884
1-(2-acetylphenyl)ethanone;methane
CID 158210616
phenyl 2-phenoxybenzoate
CID 2471273
diphenyl 4-methoxybenzene-1,2-dicarboxylate
CID 21306237
bis(4-aminophenyl) benzene-1,2-dicarboxylate
CID 20517221

Frequently Asked Questions

What is the IUPAC name of phenyl 2-acetylbenzoate?
The IUPAC name of phenyl 2-acetylbenzoate (CID 102060857) is phenyl 2-acetylbenzoate.
What is the SMILES notation for phenyl 2-acetylbenzoate?
The canonical SMILES for phenyl 2-acetylbenzoate is CC(=O)c1ccccc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-acetylbenzoate?
The InChIKey is QATGTPIAEBCRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c1-11(16)13-9-5-6-10-14(13)15(17)18-12-7-3-2-4-8-12/h2-10H,1H3.
What are the key properties of phenyl 2-acetylbenzoate?
phenyl 2-acetylbenzoate has a molecular weight of 240.26 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-acetylbenzoate is sourced from PubChem (CID 102060857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).