(4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate

C21H24O5 — CID 4732934

IUPAC(4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate
SMILESCC(=O)c1ccc(OC(=O)COc2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C21H24O5/c1-15(2)12-13-24-18-8-10-19(11-9-18)25-14-21(23)26-20-6-4-17(5-7-20)16(3)22/h4-11,15H,12-14H2,1-3H3
InChIKeyODEWWKAXAHZEQN-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.30
Rot. Bonds9

About (4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate

(4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate (PubChem CID 4732934) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate
PubChem CID4732934
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate
SMILESCC(=O)c1ccc(OC(=O)COc2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C21H24O5/c1-15(2)12-13-24-18-8-10-19(11-9-18)25-14-21(23)26-20-6-4-17(5-7-20)16(3)22/h4-11,15H,12-14H2,1-3H3
InChIKeyODEWWKAXAHZEQN-UHFFFAOYSA-N
XLogP4.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.30
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-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864
3-methylbutyl 2-(4-propanoylphenoxy)acetate
CID 86914486
3-methylbutyl 2-(4-ethoxyphenoxy)acetate
CID 78832256
(4-iodophenyl) 4-(3-methylbutoxy)benzoate
CID 17086604
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053
2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane
CID 142884779
2-[4-(3-methylbutoxy)phenoxy]-N-propan-2-ylacetamide
CID 4732908
(3-acetylphenyl) 2-(4-propoxyphenoxy)acetate
CID 86975480
2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 17149601
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 55516240
4-(3-methylbutoxy)-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097690

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate?
The IUPAC name of (4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate (CID 4732934) is (4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate.
What is the SMILES notation for (4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate?
The canonical SMILES for (4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate is CC(=O)c1ccc(OC(=O)COc2ccc(OCCC(C)C)cc2)cc1.
What is the InChIKey of (4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate?
The InChIKey is ODEWWKAXAHZEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-15(2)12-13-24-18-8-10-19(11-9-18)25-14-21(23)26-20-6-4-17(5-7-20)16(3)22/h4-11,15H,12-14H2,1-3H3.
What are the key properties of (4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate?
(4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate has a molecular weight of 356.42 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-[4-(3-methylbutoxy)phenoxy]acetate is sourced from PubChem (CID 4732934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).