(3-acetylphenyl) 2-(4-propoxyphenoxy)acetate

C19H20O5 — CID 86975480

IUPAC(3-acetylphenyl) 2-(4-propoxyphenoxy)acetate
SMILESCCCOc1ccc(OCC(=O)Oc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C19H20O5/c1-3-11-22-16-7-9-17(10-8-16)23-13-19(21)24-18-6-4-5-15(12-18)14(2)20/h4-10,12H,3,11,13H2,1-2H3
InChIKeyYYAPZHVWDVHGOD-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.66
Rot. Bonds8

About (3-acetylphenyl) 2-(4-propoxyphenoxy)acetate

(3-acetylphenyl) 2-(4-propoxyphenoxy)acetate (PubChem CID 86975480) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is (3-acetylphenyl) 2-(4-propoxyphenoxy)acetate.

Molecular Properties

Compound Name(3-acetylphenyl) 2-(4-propoxyphenoxy)acetate
PubChem CID86975480
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name(3-acetylphenyl) 2-(4-propoxyphenoxy)acetate
SMILESCCCOc1ccc(OCC(=O)Oc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C19H20O5/c1-3-11-22-16-7-9-17(10-8-16)23-13-19(21)24-18-6-4-5-15(12-18)14(2)20/h4-10,12H,3,11,13H2,1-2H3
InChIKeyYYAPZHVWDVHGOD-UHFFFAOYSA-N
XLogP3.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylphenyl) 2-(3-acetylphenoxy)acetate
CID 78769344
(3-chlorophenyl) 2-(3-acetylphenoxy)acetate
CID 78777152
methyl 4-[2-(3-acetylphenoxy)acetyl]oxybenzoate
CID 2677908
[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate
CID 7937393
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864
(4-nitrophenyl) 2-(3-acetylphenoxy)acetate
CID 7937392
(3-acetylphenyl) 2-(2,4,5-trichlorophenoxy)acetate
CID 7924233
1-(3-henicosoxyphenyl)ethanone
CID 23127401
methyl 3-[2-(4-propanoylphenoxy)acetyl]oxybenzoate
CID 7751823
2-phenylethyl 2-(3-acetylphenoxy)acetate
CID 82311984
propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 17162390
(3-methylphenyl) 2-(4-propanoylphenoxy)acetate
CID 78776923

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) 2-(4-propoxyphenoxy)acetate?
The IUPAC name of (3-acetylphenyl) 2-(4-propoxyphenoxy)acetate (CID 86975480) is (3-acetylphenyl) 2-(4-propoxyphenoxy)acetate.
What is the SMILES notation for (3-acetylphenyl) 2-(4-propoxyphenoxy)acetate?
The canonical SMILES for (3-acetylphenyl) 2-(4-propoxyphenoxy)acetate is CCCOc1ccc(OCC(=O)Oc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of (3-acetylphenyl) 2-(4-propoxyphenoxy)acetate?
The InChIKey is YYAPZHVWDVHGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-3-11-22-16-7-9-17(10-8-16)23-13-19(21)24-18-6-4-5-15(12-18)14(2)20/h4-10,12H,3,11,13H2,1-2H3.
What are the key properties of (3-acetylphenyl) 2-(4-propoxyphenoxy)acetate?
(3-acetylphenyl) 2-(4-propoxyphenoxy)acetate has a molecular weight of 328.36 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl) 2-(4-propoxyphenoxy)acetate is sourced from PubChem (CID 86975480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).