(4-acetylphenyl) 3-acetylbenzoate

C17H14O4 — CID 58763507

IUPAC(4-acetylphenyl) 3-acetylbenzoate
SMILESCC(=O)c1ccc(OC(=O)c2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C17H14O4/c1-11(18)13-6-8-16(9-7-13)21-17(20)15-5-3-4-14(10-15)12(2)19/h3-10H,1-2H3
InChIKeyKESFXKULRZKERH-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.31
Rot. Bonds4

About (4-acetylphenyl) 3-acetylbenzoate

(4-acetylphenyl) 3-acetylbenzoate (PubChem CID 58763507) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (4-acetylphenyl) 3-acetylbenzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-acetylbenzoate
PubChem CID58763507
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name(4-acetylphenyl) 3-acetylbenzoate
SMILESCC(=O)c1ccc(OC(=O)c2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C17H14O4/c1-11(18)13-6-8-16(9-7-13)21-17(20)15-5-3-4-14(10-15)12(2)19/h3-10H,1-2H3
InChIKeyKESFXKULRZKERH-UHFFFAOYSA-N
XLogP3.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 3-methylbenzoate
CID 795319
bis(4-fluorophenyl) benzene-1,3-dicarboxylate
CID 1116137
3-O-[4-[2-[4-(4-acetylbenzoyl)oxyphenyl]butan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)butan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59832617
bis(4-acetylphenyl) pyridine-2,6-dicarboxylate
CID 4647078
1-(3-acetylphenyl)ethanone;1-methoxy-4-(4-methoxyphenyl)benzene;1-(4-methoxyphenyl)ethanone
CID 161177780
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
methyl 3-acetylbenzoate
CID 15094405
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
(4-acetylphenyl) 2,6-dimethoxybenzoate
CID 795776
[4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate
CID 153428107
(4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 8764211
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-acetylbenzoate?
The IUPAC name of (4-acetylphenyl) 3-acetylbenzoate (CID 58763507) is (4-acetylphenyl) 3-acetylbenzoate.
What is the SMILES notation for (4-acetylphenyl) 3-acetylbenzoate?
The canonical SMILES for (4-acetylphenyl) 3-acetylbenzoate is CC(=O)c1ccc(OC(=O)c2cccc(C(C)=O)c2)cc1.
What is the InChIKey of (4-acetylphenyl) 3-acetylbenzoate?
The InChIKey is KESFXKULRZKERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-11(18)13-6-8-16(9-7-13)21-17(20)15-5-3-4-14(10-15)12(2)19/h3-10H,1-2H3.
What are the key properties of (4-acetylphenyl) 3-acetylbenzoate?
(4-acetylphenyl) 3-acetylbenzoate has a molecular weight of 282.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-acetylbenzoate is sourced from PubChem (CID 58763507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).