(3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate

C23H20O4 — CID 126187584

IUPAC(3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate
SMILESCC(=O)c1cccc(OC(=O)c2ccc(COc3cccc(C)c3)cc2)c1
InChIInChI=1S/C23H20O4/c1-16-5-3-7-21(13-16)26-15-18-9-11-19(12-10-18)23(25)27-22-8-4-6-20(14-22)17(2)24/h3-14H,15H2,1-2H3
InChIKeyAZUIMWLFUZQJBJ-UHFFFAOYSA-N
MW360.41 g/mol
LogP5.00
Rot. Bonds6

About (3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate

(3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate (PubChem CID 126187584) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is (3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name(3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate
PubChem CID126187584
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Name(3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate
SMILESCC(=O)c1cccc(OC(=O)c2ccc(COc3cccc(C)c3)cc2)c1
InChIInChI=1S/C23H20O4/c1-16-5-3-7-21(13-16)26-15-18-9-11-19(12-10-18)23(25)27-22-8-4-6-20(14-22)17(2)24/h3-14H,15H2,1-2H3
InChIKeyAZUIMWLFUZQJBJ-UHFFFAOYSA-N
XLogP5.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 55.00
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

(3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate
CID 3985890
ethyl 4-[(3-acetylphenoxy)methyl]benzoate
CID 925874
(3-acetylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126184010
2-[4-[(3-acetylphenoxy)methyl]phenyl]acetic acid
CID 105344808
1-[3-[[4-(dimethylamino)phenyl]methoxy]phenyl]ethanone
CID 39205554
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
(4-acetylphenyl) 3-methylbenzoate
CID 795319
(3-methylphenyl) 4-(2-methoxyethoxy)benzoate
CID 17178146
(3-methylphenyl) 4-butoxybenzoate
CID 23011521
(2-acetyl-5-phenylmethoxyphenyl) benzoate
CID 4189871
[4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate
CID 20591302
(4-ethylphenyl) 2-(3-acetylphenoxy)acetate
CID 78769344

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate?
The IUPAC name of (3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate (CID 126187584) is (3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate.
What is the SMILES notation for (3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate?
The canonical SMILES for (3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate is CC(=O)c1cccc(OC(=O)c2ccc(COc3cccc(C)c3)cc2)c1.
What is the InChIKey of (3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate?
The InChIKey is AZUIMWLFUZQJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4/c1-16-5-3-7-21(13-16)26-15-18-9-11-19(12-10-18)23(25)27-22-8-4-6-20(14-22)17(2)24/h3-14H,15H2,1-2H3.
What are the key properties of (3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate?
(3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate has a molecular weight of 360.41 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 126187584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).