(3-methylphenyl) 2-(4-propanoylphenoxy)acetate

C18H18O4 — CID 78776923

IUPAC(3-methylphenyl) 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)Oc2cccc(C)c2)cc1
InChIInChI=1S/C18H18O4/c1-3-17(19)14-7-9-15(10-8-14)21-12-18(20)22-16-6-4-5-13(2)11-16/h4-11H,3,12H2,1-2H3
InChIKeyMMRLMXOAPPUOLU-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.57
Rot. Bonds6

About (3-methylphenyl) 2-(4-propanoylphenoxy)acetate

(3-methylphenyl) 2-(4-propanoylphenoxy)acetate (PubChem CID 78776923) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3-methylphenyl) 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name(3-methylphenyl) 2-(4-propanoylphenoxy)acetate
PubChem CID78776923
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(3-methylphenyl) 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)Oc2cccc(C)c2)cc1
InChIInChI=1S/C18H18O4/c1-3-17(19)14-7-9-15(10-8-14)21-12-18(20)22-16-6-4-5-13(2)11-16/h4-11H,3,12H2,1-2H3
InChIKeyMMRLMXOAPPUOLU-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.57
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

methyl 3-[2-(4-propanoylphenoxy)acetyl]oxybenzoate
CID 7751823
(3,5-dimethoxyphenyl) 2-(4-propanoylphenoxy)acetate
CID 8758809
4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
CID 54855270
(4-propanoylphenyl) 2-(3-pentoxyphenoxy)acetate
CID 4733287
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855094
(3-methylphenyl) 4-butoxybenzoate
CID 23011521
1-(3-methylphenoxy)butan-2-one
CID 19100291
(4-propanoylphenyl) propanoate
CID 19170728
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
(3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate
CID 110670431
(3-acetylphenyl) 2-(4-propoxyphenoxy)acetate
CID 86975480

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-(4-propanoylphenoxy)acetate?
The IUPAC name of (3-methylphenyl) 2-(4-propanoylphenoxy)acetate (CID 78776923) is (3-methylphenyl) 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for (3-methylphenyl) 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for (3-methylphenyl) 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)Oc2cccc(C)c2)cc1.
What is the InChIKey of (3-methylphenyl) 2-(4-propanoylphenoxy)acetate?
The InChIKey is MMRLMXOAPPUOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-3-17(19)14-7-9-15(10-8-14)21-12-18(20)22-16-6-4-5-13(2)11-16/h4-11H,3,12H2,1-2H3.
What are the key properties of (3-methylphenyl) 2-(4-propanoylphenoxy)acetate?
(3-methylphenyl) 2-(4-propanoylphenoxy)acetate has a molecular weight of 298.34 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2-(4-propanoylphenoxy)acetate is sourced from PubChem (CID 78776923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).