(4-acetylphenyl) 3-methylbenzoate

C16H14O3 — CID 795319

IUPAC(4-acetylphenyl) 3-methylbenzoate
SMILESCC(=O)c1ccc(OC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C16H14O3/c1-11-4-3-5-14(10-11)16(18)19-15-8-6-13(7-9-15)12(2)17/h3-10H,1-2H3
InChIKeyYXOLENDINIUIIL-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.42
Rot. Bonds3

About (4-acetylphenyl) 3-methylbenzoate

(4-acetylphenyl) 3-methylbenzoate (PubChem CID 795319) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is (4-acetylphenyl) 3-methylbenzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-methylbenzoate
PubChem CID795319
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name(4-acetylphenyl) 3-methylbenzoate
SMILESCC(=O)c1ccc(OC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C16H14O3/c1-11-4-3-5-14(10-11)16(18)19-15-8-6-13(7-9-15)12(2)17/h3-10H,1-2H3
InChIKeyYXOLENDINIUIIL-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.42
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

(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
[4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate
CID 52916414
(3,4-dihydroxyphenyl) 3-methylbenzoate
CID 139941776
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 3-methylbenzoate
CID 21337971
(4-methanehydrazonoylphenyl) 3-methylbenzoate
CID 168530479
(3,4-dimethylphenyl)-(3-methylphenyl)methanone;(3,4-dimethylphenyl)-(4-methylphenyl)methanone;methane;(4-methylphenyl) 3,4-dimethylbenzoate;1,2,4-trimethylbenzene
CID 157093755
5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate
CID 110493634
[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate
CID 54351534
[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate
CID 3091653
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945
(4-methylphenyl) 3-acetamidobenzoate
CID 47098191
bis(4-acetylphenyl) pyridine-2,6-dicarboxylate
CID 4647078

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-methylbenzoate?
The IUPAC name of (4-acetylphenyl) 3-methylbenzoate (CID 795319) is (4-acetylphenyl) 3-methylbenzoate.
What is the SMILES notation for (4-acetylphenyl) 3-methylbenzoate?
The canonical SMILES for (4-acetylphenyl) 3-methylbenzoate is CC(=O)c1ccc(OC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of (4-acetylphenyl) 3-methylbenzoate?
The InChIKey is YXOLENDINIUIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-11-4-3-5-14(10-11)16(18)19-15-8-6-13(7-9-15)12(2)17/h3-10H,1-2H3.
What are the key properties of (4-acetylphenyl) 3-methylbenzoate?
(4-acetylphenyl) 3-methylbenzoate has a molecular weight of 254.28 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-methylbenzoate is sourced from PubChem (CID 795319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).